[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate

C10H9ClN4OS — CID 60641836

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H9ClN4OS/c11-8-3-7(2-1-6(8)4-12)15-9(16)5-17-10(13)14/h1-3H,5H2,(H3,13,14)(H,15,16)
InChIKeyCDAUHLBFKWHHQU-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.78
Rot. Bonds3

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 60641836) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
PubChem CID60641836
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H9ClN4OS/c11-8-3-7(2-1-6(8)4-12)15-9(16)5-17-10(13)14/h1-3H,5H2,(H3,13,14)(H,15,16)
InChIKeyCDAUHLBFKWHHQU-UHFFFAOYSA-N
XLogP1.78
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920200
2-(4-bromophenyl)sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 16527847
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
CID 65211621
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
N-(3-chloro-4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780784
1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2514707

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate (CID 60641836) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is CDAUHLBFKWHHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-8-3-7(2-1-6(8)4-12)15-9(16)5-17-10(13)14/h1-3H,5H2,(H3,13,14)(H,15,16).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 268.73 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).