N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide

C11H14N2O2S — CID 107035767

IUPACN-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide
SMILESCC(CC(N)=O)NC(=O)c1ccc(S)cc1
InChIInChI=1S/C11H14N2O2S/c1-7(6-10(12)14)13-11(15)8-2-4-9(16)5-3-8/h2-5,7,16H,6H2,1H3,(H2,12,14)(H,13,15)
InChIKeyYBIUKGKDFNXSBM-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.97
Rot. Bonds4

About N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide

N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide (PubChem CID 107035767) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide
PubChem CID107035767
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide
SMILESCC(CC(N)=O)NC(=O)c1ccc(S)cc1
InChIInChI=1S/C11H14N2O2S/c1-7(6-10(12)14)13-11(15)8-2-4-9(16)5-3-8/h2-5,7,16H,6H2,1H3,(H2,12,14)(H,13,15)
InChIKeyYBIUKGKDFNXSBM-UHFFFAOYSA-N
XLogP0.97
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
N-(6-methylheptan-2-yl)-4-sulfanylbenzamide
CID 107025136
4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
CID 113269006
N-(1-phenylpropan-2-yl)-4-sulfanylbenzamide
CID 107029231
N-octan-2-yl-4-sulfanylbenzamide
CID 107025266
N-(4-amino-4-oxobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115649751
N-(4-amino-4-oxobutan-2-yl)-6-fluoropyridine-3-carboxamide
CID 115674679
N-(4-amino-4-oxobutan-2-yl)-6-chloropyridine-3-carboxamide
CID 115664808
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide (CID 107035767) is N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide is CC(CC(N)=O)NC(=O)c1ccc(S)cc1.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide?
The InChIKey is YBIUKGKDFNXSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7(6-10(12)14)13-11(15)8-2-4-9(16)5-3-8/h2-5,7,16H,6H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide?
N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide has a molecular weight of 238.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-4-sulfanylbenzamide is sourced from PubChem (CID 107035767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).