[4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid

C12H16N2O3S — CID 69234846

IUPAC[4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid
SMILESCNC(=O)CC(CSc1ccccc1)NC(=O)O
InChIInChI=1S/C12H16N2O3S/c1-13-11(15)7-9(14-12(16)17)8-18-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyCQHGPDJGBXDDGS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.55
Rot. Bonds6

About [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid

[4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid (PubChem CID 69234846) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid
PubChem CID69234846
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name[4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid
SMILESCNC(=O)CC(CSc1ccccc1)NC(=O)O
InChIInChI=1S/C12H16N2O3S/c1-13-11(15)7-9(14-12(16)17)8-18-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyCQHGPDJGBXDDGS-UHFFFAOYSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide
CID 70921622
N-methyl-3,3-diphenylpropanamide
CID 3373592
(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
CID 54089871
2-(2-bromophenyl)-N-(1-phenylsulfanylpropan-2-yl)acetamide
CID 11164389
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764
butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 70267467
N-methyl-2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetamide
CID 134062919
N-methyl-3-phenyl-3-trimethylsilylpropanamide
CID 16732522
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
CID 151213976
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid?
The IUPAC name of [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid (CID 69234846) is [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid is CNC(=O)CC(CSc1ccccc1)NC(=O)O.
What is the InChIKey of [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid?
The InChIKey is CQHGPDJGBXDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-13-11(15)7-9(14-12(16)17)8-18-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid?
[4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid has a molecular weight of 268.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69234846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).