3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide

C12H11ClN2S2 — CID 63086944

IUPAC3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccs2)c(Cl)c1
InChIInChI=1S/C12H11ClN2S2/c13-10-6-8(12(14)16)3-4-11(10)15-7-9-2-1-5-17-9/h1-6,15H,7H2,(H2,14,16)
InChIKeyVVIGRTOOAIGRNX-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.65
Rot. Bonds4

About 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide

3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide (PubChem CID 63086944) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
PubChem CID63086944
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccs2)c(Cl)c1
InChIInChI=1S/C12H11ClN2S2/c13-10-6-8(12(14)16)3-4-11(10)15-7-9-2-1-5-17-9/h1-6,15H,7H2,(H2,14,16)
InChIKeyVVIGRTOOAIGRNX-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide 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-chloro-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 43173657
3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
CID 55181413
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
[4-chloro-3-(thiophen-2-ylmethylamino)phenyl]methanol
CID 115877219
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781
3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 82804851
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide (CID 63086944) is 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2cccs2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is VVIGRTOOAIGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c13-10-6-8(12(14)16)3-4-11(10)15-7-9-2-1-5-17-9/h1-6,15H,7H2,(H2,14,16).
What are the key properties of 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide?
3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 282.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 63086944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).