S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate

C12H14N2O3S — CID 46897926

IUPACS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccccc1C(=O)NCCC(N)=O
InChIInChI=1S/C12H14N2O3S/c1-8(15)18-10-5-3-2-4-9(10)12(17)14-7-6-11(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17)
InChIKeyUNACIIIRYSLSOD-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.93
Rot. Bonds5

About S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate (PubChem CID 46897926) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate
PubChem CID46897926
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccccc1C(=O)NCCC(N)=O
InChIInChI=1S/C12H14N2O3S/c1-8(15)18-10-5-3-2-4-9(10)12(17)14-7-6-11(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17)
InChIKeyUNACIIIRYSLSOD-UHFFFAOYSA-N
XLogP0.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

n-Propyl-4-sulfamoylbenzamide
CID 226552
N-Ethyl 4-sulfamylbenzamide
CID 10242881
5-methyl-N-(4-methylbenzyl)-2-thiophenecarboxamide
CID 1224525
N-(sec-butyl)-2-(methylthio)benzamide
CID 2962961
N-(1-methylbutyl)-2-(methylthio)benzamide
CID 2981526
4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023
N-Methyl-4-(methylthio)benzamide
CID 4518228
N-[5-(hydroxyamino)-5-oxopentyl]-2-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 168298515
N-(2-methylbenzyl)-2-(methylthio)benzamide
CID 2223490
N-benzyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 2545956
(2-Methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 2962943
2-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2985265

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate?
The IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate (CID 46897926) is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate.
What is the SMILES notation for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate?
The canonical SMILES for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate is CC(=O)Sc1ccccc1C(=O)NCCC(N)=O.
What is the InChIKey of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate?
The InChIKey is UNACIIIRYSLSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8(15)18-10-5-3-2-4-9(10)12(17)14-7-6-11(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17).
What are the key properties of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate?
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate has a molecular weight of 266.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] ethanethioate is sourced from PubChem (CID 46897926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).