4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide

C15H22N2S — CID 81277919

IUPAC4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCC(C)C2C)ccc1C(N)=S
InChIInChI=1S/C15H22N2S/c1-9-4-7-14(11(9)3)17-12-5-6-13(15(16)18)10(2)8-12/h5-6,8-9,11,14,17H,4,7H2,1-3H3,(H2,16,18)
InChIKeyCOJYLSSMCHNLSB-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.48
Rot. Bonds3

About 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide

4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81277919) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
PubChem CID81277919
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCC(C)C2C)ccc1C(N)=S
InChIInChI=1S/C15H22N2S/c1-9-4-7-14(11(9)3)17-12-5-6-13(15(16)18)10(2)8-12/h5-6,8-9,11,14,17H,4,7H2,1-3H3,(H2,16,18)
InChIKeyCOJYLSSMCHNLSB-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368368
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 63518518
2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 107278017
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 81277917

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide (CID 81277919) is 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide is Cc1cc(NC2CCC(C)C2C)ccc1C(N)=S.
What is the InChIKey of 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is COJYLSSMCHNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-9-4-7-14(11(9)3)17-12-5-6-13(15(16)18)10(2)8-12/h5-6,8-9,11,14,17H,4,7H2,1-3H3,(H2,16,18).
What are the key properties of 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide?
4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).