IngredientID 12593

Bethanid

C10H15N3

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Herb: 1Ingredient: 1Target: 12Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12593
Core Entity Id: 17167
Source Entity Count: 1
Preferred Name: Bethanid
Name En
Pubchem Id: 23615599
Smiles Canonical: CNC(=NC)NCC1=CC=CC=C1
Molecular Formula: C10H15N3
Molecular Weight: 177.2510
Inchikey: NIVZHWNOUVJHKV-UHFFFAOYSA-N
Inchi: InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)
Isomeric Smiles: CNC(=NC)NCC1=CC=CC=C1
Cas Id: 55-73-2
Ob Score: 46.6616
Mol Logp: 0.9814
Num H Donors: 2
Num H Acceptors: 1
Num Rotatable Bonds: 2
Drug Likeness: 0.5220
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Bethanid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bethanid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bethanid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bethanid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bethanid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bethanid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2-dimethyl-3-(phenylmethyl)guanidine

Role

alias

Source

TCMBank

Preferred

Name

1-(benzyl)-2,3-dimethyl-guanidine

Role

alias

Source

TCMBank

Preferred

Name

1-BENZYL-2,3-DIMETHYLGUANIDINE

Role

alias

Source

itcmdb_public

Preferred

Name

1-BENZYL-2,3-DIMETHYLGUANIDINE

Role

alias

Source

HERB_v2

Preferred

Name

1-Benzyl-2,3-dimethylguanidine sulfate (1:1/2)

Role

alias

Source

TCMBank

Preferred

Name

114-85-2 (SULFATE SALT)

Role

alias

Source

TCMBank

Preferred

Name

2,3-dimethyl-1-(phenylmethyl)guanidine

Role

alias

Source

TCMBank

Preferred

Name

2-Benzyl-1,3-dimethylguanidine

Role

alias

Source

TCMBank

Preferred

Name

55-73-2

Role

alias

Source

HERB_v2

Preferred

Name

55-73-2

Role

alias

Source

TCMBank

Preferred

Name

55-73-2

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS156054

Role

alias

Source

TCMBank

Preferred

Name

BW 467C60

Role

alias

Source

TCMBank

Preferred

Name

Batel

Role

alias

Source

HERB_v2

Preferred

Name

Batel

Role

alias

Source

itcmdb_public

Preferred

Name

Betanidina

Role

alias

Source

itcmdb_public

Preferred

Name

Betanidina

Role

alias

Source

HERB_v2

Preferred

Name

Betanidina [INN-Spanish]

Role

alias

Source

TCMBank

Preferred

Name

Betanidine

Role

alias

Source

itcmdb_public

Preferred

Name

Betanidine

Role

alias

Source

HERB_v2

Preferred

Name

Betanidine

Role

alias

Source

TCMBank

Preferred

Name

Betanidinum

Role

alias

Source

itcmdb_public

Preferred

Name

Betanidinum

Role

alias

Source

HERB_v2

Preferred

Name

Betanidinum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

Betanidol

Role

alias

Source

TCMBank

Preferred

Name

Betanidole

Role

alias

Source

TCMBank

Preferred

Name

Bethanidine

Role

alias

Source

TCMBank

Preferred

Name

Bethanidine

Role

alias

Source

HERB_v2

Preferred

Name

Bethanidine

Role

alias

Source

itcmdb_public

Preferred

Name

Bethanidine Sulfate (2:1)

Role

alias

Source

TCMBank

Preferred

Name

Bethanidine Sulfate (2:1) (USAN)

Role

alias

Source

TCMBank

Preferred

Name

Bethanidine hemisulfate

Role

alias

Source

TCMBank

Preferred

Name

Bethanidine sulfate

Role

alias

Source

HERB_v2

Preferred

Name

Bethanidine sulfate

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:37937

Role

alias

Source

TCMBank

Preferred

Name

Esbatal

Role

alias

Source

HERB_v2

Preferred

Name

Esbatal

Role

alias

Source

itcmdb_public

Preferred

Name

Guanidine, 1-benzyl-2,3-dimethyl- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Guanidine, 1-benzyl-2,3-dimethyl-, sulfate (2:1)

Role

alias

Source

TCMBank

Preferred

Name

Guanidine, 2-benzyl-1,3-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

Guanidine, N, N'-dimethyl-N''-(phenylmethyl)-, sulfate (2:1)

Role

alias

Source

TCMBank

Preferred

Name

Guanidine, N,N'-dimethyl-N''-(phenylmethyl)-

Role

alias

Source

TCMBank

Preferred

Name

N,N'-dimethyl-N''-(phenylmethyl)-guanidine

Role

alias

Source

TCMBank

Preferred

Name

NSC106563 (SULFATE SALT)

Role

alias

Source

TCMBank

Preferred

Name

Sulfuric acid compound with N''-benzyl-N,N'-dimethylguanidine (1:1)

Role

alias

Source

TCMBank

Preferred

Name

Tenathan

Role

alias

Source

HERB_v2

Preferred

Name

Tenathan

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2-dimethyl-3-(phenylmethyl)guanidine1-(benzyl)-2,3-dimethyl-guanidine1-BENZYL-2,3-DIMETHYLGUANIDINE1-Benzyl-2,3-dimethylguanidine sulfate (1:1/2)114-85-2 (SULFATE SALT)2,3-dimethyl-1-(phenylmethyl)guanidine2-Benzyl-1,3-dimethylguanidine55-73-2AIDS156054BW 467C60BatelBetanidinaBetanidina [INN-Spanish]BetanidineBetanidinumBetanidinum [INN-Latin]BetanidolBetanidoleBethanidineBethanidine Sulfate (2:1)Bethanidine Sulfate (2:1) (USAN)Bethanidine hemisulfateBethanidine sulfateCHEBI:37937EsbatalGuanidine, 1-benzyl-2,3-dimethyl- (8CI)Guanidine, 1-benzyl-2,3-dimethyl-, sulfate (2:1)Guanidine, 2-benzyl-1,3-dimethyl-Guanidine, N, N'-dimethyl-N''-(phenylmethyl)-, sulfate (2:1)Guanidine, N,N'-dimethyl-N''-(phenylmethyl)-N,N'-dimethyl-N''-(phenylmethyl)-guanidineNSC106563 (SULFATE SALT)Sulfuric acid compound with N''-benzyl-N,N'-dimethylguanidine (1:1)Tenathan

Cross References

Trusted external identifiers retained for this final record.

Cas

55-73-2

Herb

HBIN018361

Tcmsp

MOL006655

Sym Map

SMIT08233

Pub Chem

236155992368

Tcmbank

TCMBANKIN023992

Drug Bank

DB00217

Etcm Ingredient

Bethanid

Itcmdb Generated

ITX-INGREDIENT-FFD5219CDC30

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

Mol Wt

177.251

Cas Id

55-73-2

Smiles

CNC(=NC)NCC1=CC=CC=C1

Mol Log P

0.9813999999999995

Version

v1,v2

In Ch Ikey

NIVZHWNOUVJHKV-UHFFFAOYSA-N

Ob Score

46.6616446.6616401446.662

Suppress

Num Hdonors

Drug Likeness

0.522

Num Hacceptors

Isomeric Smiles

CNC(=NC)NCC1=CC=CC=C1

Molecule Weight

177.28

Canonical Smiles

CNC(=NC)NCC1=CC=CC=C1

Herb Alias Names

BethanidineBetanidine55-73-21-BENZYL-2,3-DIMETHYLGUANIDINEBetanidinaBetanidinumBethanidine sulfateEsbatalTenathanBatel

Molecular Weight

177.130

Molecular Weight

177.25

Molecular Formula

C10H15N3

Molecular Formula

C10H15N3

Molecular Formula

C10H15N3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.031

Quantitative Estimate Of Drug Likeness（Qed）

0.522