3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide

C12H14N2O2S — CID 104849536

IUPAC3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1N1CCCC1=O
InChIInChI=1S/C12H14N2O2S/c1-16-10-7-8(12(13)17)4-5-9(10)14-6-2-3-11(14)15/h4-5,7H,2-3,6H2,1H3,(H2,13,17)
InChIKeyARAFDTPRLHIIPV-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.46
Rot. Bonds3

About 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide

3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 104849536) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
PubChem CID104849536
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1N1CCCC1=O
InChIInChI=1S/C12H14N2O2S/c1-16-10-7-8(12(13)17)4-5-9(10)14-6-2-3-11(14)15/h4-5,7H,2-3,6H2,1H3,(H2,13,17)
InChIKeyARAFDTPRLHIIPV-UHFFFAOYSA-N
XLogP1.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-(2-oxopyrrolidin-1-yl)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

3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 113460407
methyl 3-methoxy-4-(2-oxopiperidin-1-yl)benzoate
CID 53419638
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 114003528
1-[4-(aminomethyl)-2-methoxyphenyl]pyrrolidin-2-one
CID 104848461
4-methoxy-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686632
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dimethylbenzamide
CID 7686708
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]formamide
CID 64992271
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 18140044
(2R)-2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide;hydrochloride
CID 119276490
N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7687570
N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-methoxyphenyl)oxamide
CID 30679370
3-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropanoic acid
CID 62232072

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide (CID 104849536) is 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide is COc1cc(C(N)=S)ccc1N1CCCC1=O.
What is the InChIKey of 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is ARAFDTPRLHIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-10-7-8(12(13)17)4-5-9(10)14-6-2-3-11(14)15/h4-5,7H,2-3,6H2,1H3,(H2,13,17).
What are the key properties of 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 250.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 104849536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).