3-benzylsulfanyl-N-butan-2-ylpropanamide

C14H21NOS — CID 19916451

IUPAC3-benzylsulfanyl-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCSCc1ccccc1
InChIInChI=1S/C14H21NOS/c1-3-12(2)15-14(16)9-10-17-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,15,16)
InChIKeyMOSCWGMKJFCHSL-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.22
Rot. Bonds7

About 3-benzylsulfanyl-N-butan-2-ylpropanamide

3-benzylsulfanyl-N-butan-2-ylpropanamide (PubChem CID 19916451) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-butan-2-ylpropanamide
PubChem CID19916451
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-benzylsulfanyl-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCSCc1ccccc1
InChIInChI=1S/C14H21NOS/c1-3-12(2)15-14(16)9-10-17-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,15,16)
InChIKeyMOSCWGMKJFCHSL-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-N-butan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
3-benzylsulfanyl-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]propanamide
CID 118775335
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92675402
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265
3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 132659492
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650111

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-butan-2-ylpropanamide?
The IUPAC name of 3-benzylsulfanyl-N-butan-2-ylpropanamide (CID 19916451) is 3-benzylsulfanyl-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-butan-2-ylpropanamide?
The canonical SMILES for 3-benzylsulfanyl-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-butan-2-ylpropanamide?
The InChIKey is MOSCWGMKJFCHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-12(2)15-14(16)9-10-17-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,15,16).
What are the key properties of 3-benzylsulfanyl-N-butan-2-ylpropanamide?
3-benzylsulfanyl-N-butan-2-ylpropanamide has a molecular weight of 251.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-butan-2-ylpropanamide is sourced from PubChem (CID 19916451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).