2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide

C13H24N2OS — CID 114123114

IUPAC2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)NC1CCCC(SC)C1
InChIInChI=1S/C13H24N2OS/c1-4-8-14-13(16)10(2)15-11-6-5-7-12(9-11)17-3/h4,10-12,15H,1,5-9H2,2-3H3,(H,14,16)
InChIKeyXVOHTXAVTMHMMN-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.94
Rot. Bonds6

About 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide

2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide (PubChem CID 114123114) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide
PubChem CID114123114
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)NC1CCCC(SC)C1
InChIInChI=1S/C13H24N2OS/c1-4-8-14-13(16)10(2)15-11-6-5-7-12(9-11)17-3/h4,10-12,15H,1,5-9H2,2-3H3,(H,14,16)
InChIKeyXVOHTXAVTMHMMN-UHFFFAOYSA-N
XLogP1.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-cyclohexyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145981024
(2R)-2-acetamido-N-cyclohexyl-3-methylsulfanylpropanamide
CID 145990859
2-(Pentylamino)-4-prop-2-enylsulfanylbutanamide
CID 88518126
(2R)-2-amino-N-(5-aminopentyl)-3-prop-2-enylsulfanylpropanamide
CID 123359335
(2R)-N-cyclohexyl-2-(methylamino)-3-methylsulfanylpropanamide
CID 126752570
N-cyclohexyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 164775988
(2R)-N-cyclohexyl-2-(methylamino)-3-methylsulfanylpropanamide;deuteriomethane
CID 165054872
(2S)-2-amino-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 22691831
N-cyclohexyl-2-(prop-2-enylamino)propanamide
CID 43083531
2-(cyclohexylamino)-N-prop-2-enylpropanamide
CID 43086809
2-(3-ethylsulfanylazepan-1-yl)-N-prop-2-enylpropanamide
CID 56788095
N-cyclohexyl-2-(2-methylsulfanylethylamino)propanamide
CID 60638538

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide (CID 114123114) is 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)NC1CCCC(SC)C1.
What is the InChIKey of 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide?
The InChIKey is XVOHTXAVTMHMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-8-14-13(16)10(2)15-11-6-5-7-12(9-11)17-3/h4,10-12,15H,1,5-9H2,2-3H3,(H,14,16).
What are the key properties of 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide?
2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide has a molecular weight of 256.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide is sourced from PubChem (CID 114123114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).