5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide

C15H22N2OS — CID 115488871

IUPAC5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide
SMILESCC1CC(Oc2ccc(C(N)=S)nc2)CC(C)(C)C1
InChIInChI=1S/C15H22N2OS/c1-10-6-12(8-15(2,3)7-10)18-11-4-5-13(14(16)19)17-9-11/h4-5,9-10,12H,6-8H2,1-3H3,(H2,16,19)
InChIKeyJCZRRXRUKUOIOL-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.31
Rot. Bonds3

About 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide

5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide (PubChem CID 115488871) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide
PubChem CID115488871
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide
SMILESCC1CC(Oc2ccc(C(N)=S)nc2)CC(C)(C)C1
InChIInChI=1S/C15H22N2OS/c1-10-6-12(8-15(2,3)7-10)18-11-4-5-13(14(16)19)17-9-11/h4-5,9-10,12H,6-8H2,1-3H3,(H2,16,19)
InChIKeyJCZRRXRUKUOIOL-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide?
The IUPAC name of 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide (CID 115488871) is 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide.
What is the SMILES notation for 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide?
The canonical SMILES for 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide is CC1CC(Oc2ccc(C(N)=S)nc2)CC(C)(C)C1.
What is the InChIKey of 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide?
The InChIKey is JCZRRXRUKUOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-6-12(8-15(2,3)7-10)18-11-4-5-13(14(16)19)17-9-11/h4-5,9-10,12H,6-8H2,1-3H3,(H2,16,19).
What are the key properties of 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide?
5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide is sourced from PubChem (CID 115488871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).