N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide

C14H28N2OS — CID 114122906

IUPACN-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide
SMILESCSC1CCCC(NC(=O)CCCNC(C)C)C1
InChIInChI=1S/C14H28N2OS/c1-11(2)15-9-5-8-14(17)16-12-6-4-7-13(10-12)18-3/h11-13,15H,4-10H2,1-3H3,(H,16,17)
InChIKeyUWTLGRZPSMHKSZ-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.56
Rot. Bonds7

About N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide

N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide (PubChem CID 114122906) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide
PubChem CID114122906
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide
SMILESCSC1CCCC(NC(=O)CCCNC(C)C)C1
InChIInChI=1S/C14H28N2OS/c1-11(2)15-9-5-8-14(17)16-12-6-4-7-13(10-12)18-3/h11-13,15H,4-10H2,1-3H3,(H,16,17)
InChIKeyUWTLGRZPSMHKSZ-UHFFFAOYSA-N
XLogP2.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylcyclohexyl)-4-(propan-2-ylamino)butanamide
CID 60850780
3-amino-N-(3-methylsulfanylcyclohexyl)butanamide;hydrochloride
CID 119794960
(3S)-3-cyclohexyl-N-[(1R,3R)-3-methylsulfanylcyclohexyl]butanamide
CID 100614916
2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104588508
5-(4-methoxyphenyl)-N-(3-methylsulfanylcyclohexyl)pentanamide
CID 86966004
N-(3-methylsulfanylcyclohexyl)-3-pyrrolidin-3-ylpropanamide
CID 103859936
N-cyclopropyl-4-[3-(propan-2-ylamino)propanoylamino]butanamide
CID 79401446
N-(3,3-dimethylcyclopentyl)-4-(propan-2-ylamino)butanamide
CID 114546434
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide
CID 99834731
4-(1-cyclohexylethylamino)-N-cyclopropylbutanamide
CID 79394923
N-(3-methylcyclopentyl)-3-(propan-2-ylamino)propanamide
CID 114546265
N-(1-ethylsulfonylpiperidin-4-yl)-4-(propan-2-ylamino)butanamide
CID 61275650

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide (CID 114122906) is N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide is CSC1CCCC(NC(=O)CCCNC(C)C)C1.
What is the InChIKey of N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is UWTLGRZPSMHKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11(2)15-9-5-8-14(17)16-12-6-4-7-13(10-12)18-3/h11-13,15H,4-10H2,1-3H3,(H,16,17).
What are the key properties of N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide?
N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 272.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 114122906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).