6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide

C12H16N4OS — CID 65363836

IUPAC6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCCNC(=O)C2)n1
InChIInChI=1S/C12H16N4OS/c1-8-3-4-9(11(13)18)12(15-8)16-6-2-5-14-10(17)7-16/h3-4H,2,5-7H2,1H3,(H2,13,18)(H,14,17)
InChIKeyBZADJZJONIMIRU-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.35
Rot. Bonds2

About 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide

6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide (PubChem CID 65363836) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
PubChem CID65363836
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCCNC(=O)C2)n1
InChIInChI=1S/C12H16N4OS/c1-8-3-4-9(11(13)18)12(15-8)16-6-2-5-14-10(17)7-16/h3-4H,2,5-7H2,1H3,(H2,13,18)(H,14,17)
InChIKeyBZADJZJONIMIRU-UHFFFAOYSA-N
XLogP0.35
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide (CID 65363836) is 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(N2CCCNC(=O)C2)n1.
What is the InChIKey of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
The InChIKey is BZADJZJONIMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8-3-4-9(11(13)18)12(15-8)16-6-2-5-14-10(17)7-16/h3-4H,2,5-7H2,1H3,(H2,13,18)(H,14,17).
What are the key properties of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide?
6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 65363836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).