2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide

C15H22N2OS — CID 114768254

IUPAC2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(OC2CCC(C)(C)CC2)n1
InChIInChI=1S/C15H22N2OS/c1-10-8-11(14(16)19)9-13(17-10)18-12-4-6-15(2,3)7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,16,19)
InChIKeyQWCBVLGOXACSNR-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.37
Rot. Bonds3

About 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide

2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide (PubChem CID 114768254) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide
PubChem CID114768254
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(OC2CCC(C)(C)CC2)n1
InChIInChI=1S/C15H22N2OS/c1-10-8-11(14(16)19)9-13(17-10)18-12-4-6-15(2,3)7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,16,19)
InChIKeyQWCBVLGOXACSNR-UHFFFAOYSA-N
XLogP3.37
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.37
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-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide (CID 114768254) is 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(OC2CCC(C)(C)CC2)n1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide?
The InChIKey is QWCBVLGOXACSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-8-11(14(16)19)9-13(17-10)18-12-4-6-15(2,3)7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,16,19).
What are the key properties of 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide?
2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)oxy-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114768254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).