4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide

C15H22N2OS — CID 63882514

IUPAC4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
SMILESCCC1CCCCC1OCc1ccnc(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-2-12-5-3-4-6-14(12)18-10-11-7-8-17-13(9-11)15(16)19/h7-9,12,14H,2-6,10H2,1H3,(H2,16,19)
InChIKeyQADFZXFTRVWTIO-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.20
Rot. Bonds5

About 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide

4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide (PubChem CID 63882514) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
PubChem CID63882514
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
SMILESCCC1CCCCC1OCc1ccnc(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-2-12-5-3-4-6-14(12)18-10-11-7-8-17-13(9-11)15(16)19/h7-9,12,14H,2-6,10H2,1H3,(H2,16,19)
InChIKeyQADFZXFTRVWTIO-UHFFFAOYSA-N
XLogP3.20
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.20
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-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide (CID 63882514) is 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide is CCC1CCCCC1OCc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
The InChIKey is QADFZXFTRVWTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-12-5-3-4-6-14(12)18-10-11-7-8-17-13(9-11)15(16)19/h7-9,12,14H,2-6,10H2,1H3,(H2,16,19).
What are the key properties of 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63882514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).