3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide

C17H26N2OS — CID 62895472

IUPAC3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
SMILESCC1CCC(C(C)C)C(OCc2cccnc2C(N)=S)C1
InChIInChI=1S/C17H26N2OS/c1-11(2)14-7-6-12(3)9-15(14)20-10-13-5-4-8-19-16(13)17(18)21/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3,(H2,18,21)
InChIKeyBQYYTVFISNTTAI-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.69
Rot. Bonds5

About 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide

3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide (PubChem CID 62895472) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
PubChem CID62895472
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
SMILESCC1CCC(C(C)C)C(OCc2cccnc2C(N)=S)C1
InChIInChI=1S/C17H26N2OS/c1-11(2)14-7-6-12(3)9-15(14)20-10-13-5-4-8-19-16(13)17(18)21/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3,(H2,18,21)
InChIKeyBQYYTVFISNTTAI-UHFFFAOYSA-N
XLogP3.69
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carboxylic acid
CID 63072753
(5-methyl-2-propan-2-ylcyclohexyl) 3-aminopyridine-2-carboxylate
CID 104743106
3-(chloromethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxypyridine
CID 63446048
3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
CID 62895314
2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzenecarbothioamide
CID 43100670
[3-methyl-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 114479302
[4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 43104736
2-[4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 105349458
[3-chloro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 102663486
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine
CID 101195744

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide (CID 62895472) is 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide is CC1CCC(C(C)C)C(OCc2cccnc2C(N)=S)C1.
What is the InChIKey of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
The InChIKey is BQYYTVFISNTTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-11(2)14-7-6-12(3)9-15(14)20-10-13-5-4-8-19-16(13)17(18)21/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3,(H2,18,21).
What are the key properties of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide?
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide has a molecular weight of 306.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62895472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).