3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide

C14H20N2S — CID 107108627

IUPAC3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1CCC(C)C1
InChIInChI=1S/C14H20N2S/c1-9-6-7-11(8-9)16-13-10(2)4-3-5-12(13)14(15)17/h3-5,9,11,16H,6-8H2,1-2H3,(H2,15,17)
InChIKeyLNGRXHZWUWWCEC-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.23
Rot. Bonds3

About 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide

3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide (PubChem CID 107108627) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
PubChem CID107108627
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1CCC(C)C1
InChIInChI=1S/C14H20N2S/c1-9-6-7-11(8-9)16-13-10(2)4-3-5-12(13)14(15)17/h3-5,9,11,16H,6-8H2,1-2H3,(H2,15,17)
InChIKeyLNGRXHZWUWWCEC-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.23
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-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
2-(aminomethyl)-6-methyl-N-(3-methylcyclopentyl)aniline
CID 107105831
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
6-[(3-methylcyclopentyl)amino]pyridine-3-carbothioamide
CID 114546660
2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546656
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
2-chloro-4-methyl-N-(3-methylcyclopentyl)pyridin-3-amine
CID 65484918
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide (CID 107108627) is 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide is Cc1cccc(C(N)=S)c1NC1CCC(C)C1.
What is the InChIKey of 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide?
The InChIKey is LNGRXHZWUWWCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-9-6-7-11(8-9)16-13-10(2)4-3-5-12(13)14(15)17/h3-5,9,11,16H,6-8H2,1-2H3,(H2,15,17).
What are the key properties of 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide?
3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107108627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).