4-(cyclopentylamino)-2-methylbenzenecarbothioamide

C13H18N2S — CID 81278916

IUPAC4-(cyclopentylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCCC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2S/c1-9-8-11(6-7-12(9)13(14)16)15-10-4-2-3-5-10/h6-8,10,15H,2-5H2,1H3,(H2,14,16)
InChIKeyJSRPXKODCNIMKU-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.98
Rot. Bonds3

About 4-(cyclopentylamino)-2-methylbenzenecarbothioamide

4-(cyclopentylamino)-2-methylbenzenecarbothioamide (PubChem CID 81278916) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-methylbenzenecarbothioamide
PubChem CID81278916
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name4-(cyclopentylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCCC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2S/c1-9-8-11(6-7-12(9)13(14)16)15-10-4-2-3-5-10/h6-8,10,15H,2-5H2,1H3,(H2,14,16)
InChIKeyJSRPXKODCNIMKU-UHFFFAOYSA-N
XLogP2.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(cyclopentylamino)-2-methylbenzenecarbothioamide 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-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614
1-[4-(cyclohexylamino)-2-methylphenyl]ethanone
CID 20716281
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
CID 81277919
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
4-N-cyclopentyl-2-methylbenzene-1,4-diamine
CID 43436194
4-N-cyclohexyl-2-methylbenzene-1,4-diamine
CID 43436188
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
4-(cyclobutylamino)benzenecarbothioamide
CID 62415187

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(cyclopentylamino)-2-methylbenzenecarbothioamide (CID 81278916) is 4-(cyclopentylamino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(cyclopentylamino)-2-methylbenzenecarbothioamide is Cc1cc(NC2CCCC2)ccc1C(N)=S.
What is the InChIKey of 4-(cyclopentylamino)-2-methylbenzenecarbothioamide?
The InChIKey is JSRPXKODCNIMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-9-8-11(6-7-12(9)13(14)16)15-10-4-2-3-5-10/h6-8,10,15H,2-5H2,1H3,(H2,14,16).
What are the key properties of 4-(cyclopentylamino)-2-methylbenzenecarbothioamide?
4-(cyclopentylamino)-2-methylbenzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).