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

C13H19N3S — CID 81059850

IUPAC4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NC2CCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3S/c1-8-7-11(16-10-5-3-4-6-10)12(13(14)17)9(2)15-8/h7,10H,3-6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyYMFPTWWUILQHJO-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.69
Rot. Bonds3

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

4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81059850) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81059850
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NC2CCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3S/c1-8-7-11(16-10-5-3-4-6-10)12(13(14)17)9(2)15-8/h7,10H,3-6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyYMFPTWWUILQHJO-UHFFFAOYSA-N
XLogP2.69
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.69
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-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide (CID 81059850) is 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(NC2CCCC2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is YMFPTWWUILQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-8-7-11(16-10-5-3-4-6-10)12(13(14)17)9(2)15-8/h7,10H,3-6H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide?
4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81059850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).