2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide

C13H18N2O2S — CID 4790646

IUPAC2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C13H18N2O2S/c1-9(2)11(12(16)15-13(14)17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyONFNYDBSKZPBNE-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.14
Rot. Bonds5

About 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide

2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide (PubChem CID 4790646) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide
PubChem CID4790646
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C13H18N2O2S/c1-9(2)11(12(16)15-13(14)17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyONFNYDBSKZPBNE-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-carbamoyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 16196257
N-(ethylcarbamoyl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 2999687
N-(tert-butylcarbamoyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 2498564
N-carbamoyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 2998998
(S)-5-Methyl-5-(phenylmethylthiomethyl)-2,4-imidazolidinedione
CID 24751889
N-carbamoyl-2-(2,4,6-trimethylphenyl)sulfanylpropanamide
CID 17461474
N-carbamoyl-3-[1-(2,6-difluorophenyl)ethylsulfanyl]propanamide
CID 47321650
N-carbamoyl-3-[1-(3-fluorophenyl)ethylsulfanyl]propanamide
CID 47321656
N-carbamoyl-3-[1-(2-fluorophenyl)ethylsulfanyl]propanamide
CID 47321719
N-carbamoyl-3-[1-(2,4-difluorophenyl)ethylsulfanyl]propanamide
CID 47359446
N-(methylcarbamoyl)-3-(2-methylphenyl)sulfanylpropanamide
CID 47477226
N-(ethylcarbamoyl)-2-[1-(2-fluorophenyl)ethylsulfanyl]acetamide
CID 49154270

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide?
The IUPAC name of 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide (CID 4790646) is 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide is CC(C)C(SCc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide?
The InChIKey is ONFNYDBSKZPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)11(12(16)15-13(14)17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide?
2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide has a molecular weight of 266.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 4790646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).