4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide

C16H25N3S — CID 81054337

IUPAC4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)C2CCCCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H25N3S/c1-11-10-14(15(16(17)20)12(2)18-11)19(3)13-8-6-4-5-7-9-13/h10,13H,4-9H2,1-3H3,(H2,17,20)
InChIKeyYLJCRFLNWNSCFB-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.49
Rot. Bonds3

About 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide

4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054337) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054337
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)C2CCCCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H25N3S/c1-11-10-14(15(16(17)20)12(2)18-11)19(3)13-8-6-4-5-7-9-13/h10,13H,4-9H2,1-3H3,(H2,17,20)
InChIKeyYLJCRFLNWNSCFB-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide (CID 81054337) is 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(C)C2CCCCCC2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is YLJCRFLNWNSCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-11-10-14(15(16(17)20)12(2)18-11)19(3)13-8-6-4-5-7-9-13/h10,13H,4-9H2,1-3H3,(H2,17,20).
What are the key properties of 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).