4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide

C16H18N2S2 — CID 62845288

IUPAC4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C16H18N2S2/c1-10-5-6-12(16(17)19)14(9-10)18-13-3-2-4-15-11(13)7-8-20-15/h5-9,13,18H,2-4H2,1H3,(H2,17,19)
InChIKeyYZWJQXDKEGNFPD-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.18
Rot. Bonds3

About 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide

4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide (PubChem CID 62845288) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
PubChem CID62845288
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCCc3sccc32)c1
InChIInChI=1S/C16H18N2S2/c1-10-5-6-12(16(17)19)14(9-10)18-13-3-2-4-15-11(13)7-8-20-15/h5-9,13,18H,2-4H2,1H3,(H2,17,19)
InChIKeyYZWJQXDKEGNFPD-UHFFFAOYSA-N
XLogP4.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)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

4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 107934921
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
2-hydroxy-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844409
methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62841436
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
CID 62841665
2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
CID 55224049
methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62840217

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
The IUPAC name of 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide (CID 62845288) is 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide is Cc1ccc(C(N)=S)c(NC2CCCc3sccc32)c1.
What is the InChIKey of 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
The InChIKey is YZWJQXDKEGNFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-10-5-6-12(16(17)19)14(9-10)18-13-3-2-4-15-11(13)7-8-20-15/h5-9,13,18H,2-4H2,1H3,(H2,17,19).
What are the key properties of 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide has a molecular weight of 302.47 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 62845288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).