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

C13H16N2O2S — CID 113460407

IUPAC3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1N1CCCCC1=O
InChIInChI=1S/C13H16N2O2S/c1-17-11-8-9(13(14)18)5-6-10(11)15-7-3-2-4-12(15)16/h5-6,8H,2-4,7H2,1H3,(H2,14,18)
InChIKeyHQTKHZJTGXTMQH-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.85
Rot. Bonds3

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

3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide (PubChem CID 113460407) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
PubChem CID113460407
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1N1CCCCC1=O
InChIInChI=1S/C13H16N2O2S/c1-17-11-8-9(13(14)18)5-6-10(11)15-7-3-2-4-12(15)16/h5-6,8H,2-4,7H2,1H3,(H2,14,18)
InChIKeyHQTKHZJTGXTMQH-UHFFFAOYSA-N
XLogP1.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
CID 104849536
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
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 18140044
3,4-diethoxy-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687515
3,4,5-triethoxy-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 42525029
N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7687570
N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-4-phenylbenzamide
CID 7687543
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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide (CID 113460407) is 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide is COc1cc(C(N)=S)ccc1N1CCCCC1=O.
What is the InChIKey of 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The InChIKey is HQTKHZJTGXTMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-11-8-9(13(14)18)5-6-10(11)15-7-3-2-4-12(15)16/h5-6,8H,2-4,7H2,1H3,(H2,14,18).
What are the key properties of 3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide has a molecular weight of 264.35 g/mol, XLogP of 1.85, 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-oxopiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 113460407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).