2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide

C11H14ClN3OS — CID 62493002

IUPAC2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C11H14ClN3OS/c1-15(2)10(16)6-14-9-4-3-7(12)5-8(9)11(13)17/h3-5,14H,6H2,1-2H3,(H2,13,17)
InChIKeyOUUQLARIBNGDAD-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.47
Rot. Bonds4

About 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide

2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide (PubChem CID 62493002) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
PubChem CID62493002
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C11H14ClN3OS/c1-15(2)10(16)6-14-9-4-3-7(12)5-8(9)11(13)17/h3-5,14H,6H2,1-2H3,(H2,13,17)
InChIKeyOUUQLARIBNGDAD-UHFFFAOYSA-N
XLogP1.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide 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

5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
5-chloro-2-[[2-(N-ethylanilino)-2-oxoethyl]amino]benzamide
CID 47077810
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
2-(5-chloro-2-methoxyanilino)-N,N-dimethylacetamide
CID 28578226
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
2-[4-chloro-2-(difluoromethoxy)anilino]-N,N-dimethylacetamide
CID 86791806
5-chloro-2-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]benzamide
CID 71978167
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
5-amino-2-[[2-(dimethylamino)-2-oxoethyl]amino]benzoic acid
CID 54888315

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide (CID 62493002) is 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide is CN(C)C(=O)CNc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide?
The InChIKey is OUUQLARIBNGDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-15(2)10(16)6-14-9-4-3-7(12)5-8(9)11(13)17/h3-5,14H,6H2,1-2H3,(H2,13,17).
What are the key properties of 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide?
2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide has a molecular weight of 271.77 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 62493002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).