2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide

C13H19N3OS — CID 81054283

IUPAC2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide
SMILESCc1cc(N2CCCOCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3OS/c1-9-8-11(12(13(14)18)10(2)15-9)16-4-3-6-17-7-5-16/h8H,3-7H2,1-2H3,(H2,14,18)
InChIKeyYVOVRCOYQLSQBL-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.56
Rot. Bonds2

About 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide

2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide (PubChem CID 81054283) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide
PubChem CID81054283
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide
SMILESCc1cc(N2CCCOCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3OS/c1-9-8-11(12(13(14)18)10(2)15-9)16-4-3-6-17-7-5-16/h8H,3-7H2,1-2H3,(H2,14,18)
InChIKeyYVOVRCOYQLSQBL-UHFFFAOYSA-N
XLogP1.56
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
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 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide (CID 81054283) is 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide is Cc1cc(N2CCCOCC2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide?
The InChIKey is YVOVRCOYQLSQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-8-11(12(13(14)18)10(2)15-9)16-4-3-6-17-7-5-16/h8H,3-7H2,1-2H3,(H2,14,18).
What are the key properties of 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide?
2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 81054283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).