N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide

C17H26N2OS — CID 119477664

IUPACN-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NC2CCC(N)CC2)cc1C
InChIInChI=1S/C17H26N2OS/c1-12-3-8-16(11-13(12)2)21-10-9-17(20)19-15-6-4-14(18)5-7-15/h3,8,11,14-15H,4-7,9-10,18H2,1-2H3,(H,19,20)
InChIKeyQYDNNQCPUMCPKC-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.17
Rot. Bonds5

About N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide

N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide (PubChem CID 119477664) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
PubChem CID119477664
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NC2CCC(N)CC2)cc1C
InChIInChI=1S/C17H26N2OS/c1-12-3-8-16(11-13(12)2)21-10-9-17(20)19-15-6-4-14(18)5-7-15/h3,8,11,14-15H,4-7,9-10,18H2,1-2H3,(H,19,20)
InChIKeyQYDNNQCPUMCPKC-UHFFFAOYSA-N
XLogP3.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389031
3-(3,4-dimethylphenyl)sulfanyl-N-(6-oxopiperidin-3-yl)propanamide
CID 62490585
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
N-(1-amino-2-methylpropan-2-yl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119523977
3-(3,4-dimethylphenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide
CID 120574312
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 154889185
N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
CID 55922942
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
N-[1-(aminomethyl)cyclopentyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119567373

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide (CID 119477664) is N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)NC2CCC(N)CC2)cc1C.
What is the InChIKey of N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide?
The InChIKey is QYDNNQCPUMCPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12-3-8-16(11-13(12)2)21-10-9-17(20)19-15-6-4-14(18)5-7-15/h3,8,11,14-15H,4-7,9-10,18H2,1-2H3,(H,19,20).
What are the key properties of N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide?
N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide has a molecular weight of 306.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 119477664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).