N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide

C16H22N2O2S — CID 62956927

IUPACN-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CCCC2C(N)=S)cc1
InChIInChI=1S/C16H22N2O2S/c1-20-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-3-13(14)16(17)21/h5-6,8-9,13-14H,2-4,7,10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyJHHDQMXMWCREMK-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.20
Rot. Bonds6

About N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide

N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 62956927) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide
PubChem CID62956927
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CCCC2C(N)=S)cc1
InChIInChI=1S/C16H22N2O2S/c1-20-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-3-13(14)16(17)21/h5-6,8-9,13-14H,2-4,7,10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyJHHDQMXMWCREMK-UHFFFAOYSA-N
XLogP2.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioylcyclopentyl)-3-(4-methylphenyl)propanamide
CID 62955876
N-(2-aminocycloheptyl)-3-(4-methoxyphenyl)propanamide
CID 63257730
cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
CID 96528414
N-(2-carbamothioylcyclopentyl)-3-methoxypropanamide
CID 62955874
2-(4-bromophenyl)-N-(2-carbamothioylcyclopentyl)acetamide
CID 62955197
N-(2-carbamothioylcyclopentyl)-4-methoxypentanamide
CID 113382161
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 11925847
1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
CID 971187
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-phenylpropanamide
CID 76978572

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide (CID 62956927) is N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NC2CCCC2C(N)=S)cc1.
What is the InChIKey of N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is JHHDQMXMWCREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-20-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-3-13(14)16(17)21/h5-6,8-9,13-14H,2-4,7,10H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide?
N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 306.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 62956927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).