1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide

C15H26N2O2S — CID 102957842

IUPAC1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide
SMILESCOC1CN(C(=O)C2(C(N)=S)CCCCC2)CCC1C
InChIInChI=1S/C15H26N2O2S/c1-11-6-9-17(10-12(11)19-2)14(18)15(13(16)20)7-4-3-5-8-15/h11-12H,3-10H2,1-2H3,(H2,16,20)
InChIKeyBFDNWSGZAFJBTC-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide

1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide (PubChem CID 102957842) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide
PubChem CID102957842
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide
SMILESCOC1CN(C(=O)C2(C(N)=S)CCCCC2)CCC1C
InChIInChI=1S/C15H26N2O2S/c1-11-6-9-17(10-12(11)19-2)14(18)15(13(16)20)7-4-3-5-8-15/h11-12H,3-10H2,1-2H3,(H2,16,20)
InChIKeyBFDNWSGZAFJBTC-UHFFFAOYSA-N
XLogP2.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.11
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

(1-aminocyclopropyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102957458
2-(1-aminocyclohexyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102957332
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
CID 63514275
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 102957856
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide
CID 81199759
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
CID 102957868
1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619
(3R)-1-(3-methoxy-4-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 102962808

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide (CID 102957842) is 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide is COC1CN(C(=O)C2(C(N)=S)CCCCC2)CCC1C.
What is the InChIKey of 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide?
The InChIKey is BFDNWSGZAFJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11-6-9-17(10-12(11)19-2)14(18)15(13(16)20)7-4-3-5-8-15/h11-12H,3-10H2,1-2H3,(H2,16,20).
What are the key properties of 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide?
1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide has a molecular weight of 298.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 102957842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).