2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide

C13H17N3OS — CID 64670032

IUPAC2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CC(Nc2ccccc2C(N)=S)CCC1=O
InChIInChI=1S/C13H17N3OS/c1-16-8-9(6-7-12(16)17)15-11-5-3-2-4-10(11)13(14)18/h2-5,9,15H,6-8H2,1H3,(H2,14,18)
InChIKeyZTOORPIHLVJENN-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.35
Rot. Bonds3

About 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide

2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 64670032) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID64670032
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CC(Nc2ccccc2C(N)=S)CCC1=O
InChIInChI=1S/C13H17N3OS/c1-16-8-9(6-7-12(16)17)15-11-5-3-2-4-10(11)13(14)18/h2-5,9,15H,6-8H2,1H3,(H2,14,18)
InChIKeyZTOORPIHLVJENN-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide (CID 64670032) is 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide is CN1CC(Nc2ccccc2C(N)=S)CCC1=O.
What is the InChIKey of 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is ZTOORPIHLVJENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16-8-9(6-7-12(16)17)15-11-5-3-2-4-10(11)13(14)18/h2-5,9,15H,6-8H2,1H3,(H2,14,18).
What are the key properties of 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 263.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 64670032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).