S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate

C14H19NOS — CID 22765102

IUPACS-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate
SMILESCc1cccc(SC(=O)NC2CCCC2C)c1
InChIInChI=1S/C14H19NOS/c1-10-5-3-7-12(9-10)17-14(16)15-13-8-4-6-11(13)2/h3,5,7,9,11,13H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyKMOJAFLLZJLNCQ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.99
Rot. Bonds2

About S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate

S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate (PubChem CID 22765102) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate.

Molecular Properties

Compound NameS-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate
PubChem CID22765102
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameS-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate
SMILESCc1cccc(SC(=O)NC2CCCC2C)c1
InChIInChI=1S/C14H19NOS/c1-10-5-3-7-12(9-10)17-14(16)15-13-8-4-6-11(13)2/h3,5,7,9,11,13H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyKMOJAFLLZJLNCQ-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 848103
(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
2-fluoro-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 55171474
2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099135
2-(3-hydroxyphenyl)-N-(2-methylcyclopentyl)acetamide
CID 63279410
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-methylphenoxy)acetamide
CID 11920025
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
1-(2,4-dimethylphenyl)-3-(2-methylcyclohexyl)urea
CID 17265372
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 81363310
2-bromo-5-methyl-N-(2-methylcycloheptyl)benzamide
CID 81109910

Frequently Asked Questions

What is the IUPAC name of S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate?
The IUPAC name of S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate (CID 22765102) is S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate.
What is the SMILES notation for S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate?
The canonical SMILES for S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate is Cc1cccc(SC(=O)NC2CCCC2C)c1.
What is the InChIKey of S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate?
The InChIKey is KMOJAFLLZJLNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10-5-3-7-12(9-10)17-14(16)15-13-8-4-6-11(13)2/h3,5,7,9,11,13H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate?
S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate has a molecular weight of 249.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate is sourced from PubChem (CID 22765102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).