N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide

C15H24N2OS — CID 54893410

IUPACN-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(SC)cc1
InChIInChI=1S/C15H24N2OS/c1-4-12(2)17-15(18)9-10-16-11-13-5-7-14(19-3)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyDOMXUEOHBHEVAZ-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.80
Rot. Bonds8

About N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide

N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide (PubChem CID 54893410) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
PubChem CID54893410
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC NameN-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(SC)cc1
InChIInChI=1S/C15H24N2OS/c1-4-12(2)17-15(18)9-10-16-11-13-5-7-14(19-3)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyDOMXUEOHBHEVAZ-UHFFFAOYSA-N
XLogP2.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.80
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-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
CID 60957207
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
N-butan-2-yl-3-[(1-propylpyrrol-3-yl)methylamino]propanamide
CID 66415755
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide (CID 54893410) is N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1ccc(SC)cc1.
What is the InChIKey of N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide?
The InChIKey is DOMXUEOHBHEVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-4-12(2)17-15(18)9-10-16-11-13-5-7-14(19-3)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide?
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide has a molecular weight of 280.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide is sourced from PubChem (CID 54893410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).