4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide

C18H23N3OS — CID 44757206

IUPAC4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
SMILESN#CC1(c2ccccc2)CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H23N3OS/c19-14-18(15-5-2-1-3-6-15)8-10-21(11-9-18)17(23)20-13-16-7-4-12-22-16/h1-3,5-6,16H,4,7-13H2,(H,20,23)
InChIKeyRBAJVHLILZXOOG-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.60
Rot. Bonds3

About 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide

4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide (PubChem CID 44757206) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
PubChem CID44757206
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
SMILESN#CC1(c2ccccc2)CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H23N3OS/c19-14-18(15-5-2-1-3-6-15)8-10-21(11-9-18)17(23)20-13-16-7-4-12-22-16/h1-3,5-6,16H,4,7-13H2,(H,20,23)
InChIKeyRBAJVHLILZXOOG-UHFFFAOYSA-N
XLogP2.60
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.60
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

N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3860223
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3379503
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
1-(oxolan-2-ylmethyl)-3-(1-phenylcyclopentyl)urea
CID 110676481

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide?
The IUPAC name of 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide (CID 44757206) is 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide?
The canonical SMILES for 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide is N#CC1(c2ccccc2)CCN(C(=S)NCC2CCCO2)CC1.
What is the InChIKey of 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide?
The InChIKey is RBAJVHLILZXOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c19-14-18(15-5-2-1-3-6-15)8-10-21(11-9-18)17(23)20-13-16-7-4-12-22-16/h1-3,5-6,16H,4,7-13H2,(H,20,23).
What are the key properties of 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide?
4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide has a molecular weight of 329.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 44757206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).