2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide

C16H25N3S — CID 114767724

IUPAC2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CCCC(C(C)C)CC2)n1
InChIInChI=1S/C16H25N3S/c1-11(2)13-5-4-7-19(8-6-13)15-10-14(16(17)20)9-12(3)18-15/h9-11,13H,4-8H2,1-3H3,(H2,17,20)
InChIKeyVJOMVUWZTOMUNG-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.29
Rot. Bonds3

About 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide

2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide (PubChem CID 114767724) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide
PubChem CID114767724
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CCCC(C(C)C)CC2)n1
InChIInChI=1S/C16H25N3S/c1-11(2)13-5-4-7-19(8-6-13)15-10-14(16(17)20)9-12(3)18-15/h9-11,13H,4-8H2,1-3H3,(H2,17,20)
InChIKeyVJOMVUWZTOMUNG-UHFFFAOYSA-N
XLogP3.29
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide?
The IUPAC name of 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide (CID 114767724) is 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide?
The canonical SMILES for 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N2CCCC(C(C)C)CC2)n1.
What is the InChIKey of 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide?
The InChIKey is VJOMVUWZTOMUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-11(2)13-5-4-7-19(8-6-13)15-10-14(16(17)20)9-12(3)18-15/h9-11,13H,4-8H2,1-3H3,(H2,17,20).
What are the key properties of 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide?
2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide is sourced from PubChem (CID 114767724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).