6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide

C11H14N4OS — CID 64595479

IUPAC6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C11H14N4OS/c12-11(17)8-2-1-3-9(14-8)15-6-4-10(16)13-5-7-15/h1-3H,4-7H2,(H2,12,17)(H,13,16)
InChIKeyKPAAZLQVXBOJQG-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.04
Rot. Bonds2

About 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide

6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide (PubChem CID 64595479) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide
PubChem CID64595479
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C11H14N4OS/c12-11(17)8-2-1-3-9(14-8)15-6-4-10(16)13-5-7-15/h1-3H,4-7H2,(H2,12,17)(H,13,16)
InChIKeyKPAAZLQVXBOJQG-UHFFFAOYSA-N
XLogP0.04
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.04
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-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide (CID 64595479) is 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide is NC(=S)c1cccc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
The InChIKey is KPAAZLQVXBOJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-11(17)8-2-1-3-9(14-8)15-6-4-10(16)13-5-7-15/h1-3H,4-7H2,(H2,12,17)(H,13,16).
What are the key properties of 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide?
6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide has a molecular weight of 250.33 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 64595479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).