IngredientID 17299

Dimethylthiourea

C3H8N2S

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Herb: 1Ingredient: 1Target: 5Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17299
Core Entity Id: 22397
Source Entity Count: 1
Preferred Name: Dimethylthiourea
Name En
Pubchem Id: 2723631
Smiles Canonical: CNC(=S)NC
Molecular Formula: C3H8N2S
Molecular Weight: 104.1780
Inchikey: VLCDUOXHFNUCKK-UHFFFAOYSA-N
Inchi: InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Isomeric Smiles: CNC(=S)NC
Cas Id: 61805-96-7
Ob Score: 72.9239
Mol Logp: -0.2899
Num H Donors: 2
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.4130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dimethylthiourea

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Dimethylthiourea

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dimethylthiourea

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dimethylthiourea

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dimethylthiourea

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dimethylthiourea

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,3-Dimethyl-2-thiourea

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-Dimethyl-2-thiourea

Role

alias

Source

TCMBank

Preferred

Name

1,3-Dimethyl-2-thiourea

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Dimethylisothiourea

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-Dimethylisothiourea

Role

alias

Source

TCMBank

Preferred

Name

1,3-Dimethylisothiourea

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Dimethylthiourea

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Dimethylthiourea

Role

alias

Source

TCMBank

Preferred

Name

1,3-Dimethylthiourea

Role

alias

Source

itcmdb_public

Preferred

Name

4-04-00-00217 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

41669_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

534-13-4

Role

alias

Source

itcmdb_public

Preferred

Name

534-13-4

Role

alias

Source

TCMBank

Preferred

Name

534-13-4

Role

alias

Source

HERB_v2

Preferred

Name

61805-96-7

Role

alias

Source

TCMBank

Preferred

Name

88001-91-6

Role

alias

Source

TCMBank

Preferred

Name

AI3-16377

Role

alias

Source

TCMBank

Preferred

Name

AIDS-018884

Role

alias

Source

TCMBank

Preferred

Name

BRN 0605454

Role

alias

Source

TCMBank

Preferred

Name

D188700_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl-2-thiourea

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl-2-thiourea

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl-2-thiourea

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethylthiocarbamide

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethylthiocarbamide

Role

alias

Source

TCMBank

Preferred

Name

Dimethylthiocarbamide

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 208-588-2

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6

Role

alias

Source

TCMBank

Preferred

Name

N,N'-DIMETHYLTHIOUREA

Role

alias

Source

HERB_v2

Preferred

Name

N,N'-DIMETHYLTHIOUREA

Role

alias

Source

itcmdb_public

Preferred

Name

N,N′-Dimethylthiourea

Role

alias

Source

TCMBank

Preferred

Name

NSC 8727

Role

alias

Source

TCMBank

Preferred

Name

Thiourea, N,N'-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

Thiourea, N,N'-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

Thiourea, N,N'-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Urea, 1,3-dimethyl-2-thio-

Role

alias

Source

HERB_v2

Preferred

Name

Urea, 1,3-dimethyl-2-thio-

Role

alias

Source

TCMBank

Preferred

Name

Urea, 1,3-dimethyl-2-thio-

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC01648203

Role

alias

Source

TCMBank

Preferred

Name

sym-Dimethylthiourea

Role

alias

Source

HERB_v2

Preferred

Name

sym-Dimethylthiourea

Role

alias

Source

TCMBank

Preferred

Name

sym-Dimethylthiourea

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1,3-Dimethyl-2-thiourea1,3-Dimethylisothiourea1,3-Dimethylthiourea4-04-00-00217 (Beilstein Handbook Reference)41669_FLUKA534-13-461805-96-788001-91-6AI3-16377AIDS-018884BRN 0605454D188700_ALDRICHDimethyl-2-thioureaDimethylthiocarbamideEINECS 208-588-2InChI=1/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6N,N'-DIMETHYLTHIOUREAN,N′-DimethylthioureaNSC 8727Thiourea, N,N'-dimethyl-Urea, 1,3-dimethyl-2-thio-ZINC01648203sym-Dimethylthiourea

Cross References

Trusted external identifiers retained for this final record.

Cas

61805-96-7

Herb

HBIN024086

Tcmsp

MOL008364

Sym Map

SMIT09669

Pub Chem

2723631

Tcmbank

TCMBANKIN028064

Etcm Ingredient

Dimethylthiourea

Itcmdb Generated

ITX-INGREDIENT-19EF6C8ACB3F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

Mol Wt

104.178

Cas Id

61805-96-7

Smiles

CNC(=S)NC

Mol Log P

-0.2899000000000003

Version

v1,v2

In Ch Ikey

VLCDUOXHFNUCKK-UHFFFAOYSA-N

Ob Score

72.92391972.924

Suppress

Num Hdonors

Drug Likeness

0.413

Num Hacceptors

Isomeric Smiles

CNC(=S)NC

Molecule Weight

104.2

Canonical Smiles

CNC(=S)NC

Herb Alias Names

N,N'-DIMETHYLTHIOUREA1,3-Dimethylthiourea534-13-41,3-Dimethyl-2-thioureaThiourea, N,N'-dimethyl-sym-DimethylthioureaDimethylthiocarbamide1,3-DimethylisothioureaDimethyl-2-thioureaUrea, 1,3-dimethyl-2-thio-

Molecular Weight

104.040

Molecular Weight

104.18 g/mol

Molecular Formula

C3H8N2S

Molecular Formula

C3H8N2S

Molecular Formula

C3H8N2S

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.087

Quantitative Estimate Of Drug Likeness（Qed）

0.413