4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide

C15H23N3S — CID 81054190

IUPAC4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NC2CCCCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C15H23N3S/c1-10-9-13(14(15(16)19)11(2)17-10)18-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyHOUKSTLXXNKJIR-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.47
Rot. Bonds3

About 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide

4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054190) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054190
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NC2CCCCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C15H23N3S/c1-10-9-13(14(15(16)19)11(2)17-10)18-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyHOUKSTLXXNKJIR-UHFFFAOYSA-N
XLogP3.47
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.47
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 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide (CID 81054190) is 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(NC2CCCCCC2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is HOUKSTLXXNKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-10-9-13(14(15(16)19)11(2)17-10)18-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide?
4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 277.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).