2-benzylsulfanyl-N-(methylcarbamoyl)propanamide

C12H16N2O2S — CID 16527785

IUPAC2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-9(11(15)14-12(16)13-2)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyNDCSBOHRBFPOLW-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.76
Rot. Bonds4

About 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide

2-benzylsulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 16527785) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID16527785
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-9(11(15)14-12(16)13-2)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyNDCSBOHRBFPOLW-UHFFFAOYSA-N
XLogP1.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
N-(3-amino-2-methylpropyl)-2-benzylsulfanylpropanamide
CID 119995886
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
(2S)-2-benzylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 676358
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16523768
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide (CID 16527785) is 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is NDCSBOHRBFPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(11(15)14-12(16)13-2)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide?
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 252.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 16527785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).