N-(2-oxoethyl)benzenecarbothioamide

C9H9NOS — CID 134891768

IUPACN-(2-oxoethyl)benzenecarbothioamide
SMILESO=CCNC(=S)c1ccccc1
InChIInChI=1S/C9H9NOS/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,12)
InChIKeyJHTAYYGCUPFVAN-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.15
Rot. Bonds3

About N-(2-oxoethyl)benzenecarbothioamide

N-(2-oxoethyl)benzenecarbothioamide (PubChem CID 134891768) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is N-(2-oxoethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-oxoethyl)benzenecarbothioamide
PubChem CID134891768
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC NameN-(2-oxoethyl)benzenecarbothioamide
SMILESO=CCNC(=S)c1ccccc1
InChIInChI=1S/C9H9NOS/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,12)
InChIKeyJHTAYYGCUPFVAN-UHFFFAOYSA-N
XLogP1.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-oxoethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
N-(4-aminobutyl)benzenecarbothioamide
CID 172849592
N-(2-oxoethyl)-3-phenoxybenzamide
CID 100943832
1-anilino-3-(2-oxoethyl)urea
CID 54004429
1,3-diphenylpropane-1,3-dithione
CID 23346868
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
2-(benzylamino)acetaldehyde
CID 2769654
CID 67882804
CID 67882804
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
diphenylmethanone;propanal
CID 159329764
1-phenylbut-3-ene-1-thione
CID 23072627

Frequently Asked Questions

What is the IUPAC name of N-(2-oxoethyl)benzenecarbothioamide?
The IUPAC name of N-(2-oxoethyl)benzenecarbothioamide (CID 134891768) is N-(2-oxoethyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-oxoethyl)benzenecarbothioamide?
The canonical SMILES for N-(2-oxoethyl)benzenecarbothioamide is O=CCNC(=S)c1ccccc1.
What is the InChIKey of N-(2-oxoethyl)benzenecarbothioamide?
The InChIKey is JHTAYYGCUPFVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,12).
What are the key properties of N-(2-oxoethyl)benzenecarbothioamide?
N-(2-oxoethyl)benzenecarbothioamide has a molecular weight of 179.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxoethyl)benzenecarbothioamide is sourced from PubChem (CID 134891768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).