4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide

C21H23N3O2S — CID 3687414

IUPAC4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCC(C#N)(c3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O2S/c1-25-17-8-9-19(26-2)18(14-17)23-20(27)24-12-10-21(15-22,11-13-24)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,23,27)
InChIKeyCVWFPUPKUIRIKR-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.96
Rot. Bonds4

About 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide

4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide (PubChem CID 3687414) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide
PubChem CID3687414
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCC(C#N)(c3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O2S/c1-25-17-8-9-19(26-2)18(14-17)23-20(27)24-12-10-21(15-22,11-13-24)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,23,27)
InChIKeyCVWFPUPKUIRIKR-UHFFFAOYSA-N
XLogP3.96
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4996157
6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 44760552
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 58813003
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136160
N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23904506
N,1-bis(2,5-dimethoxyphenyl)-4-oxo-2-phenylazetidine-2-carboxamide
CID 3759360

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide?
The IUPAC name of 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide (CID 3687414) is 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide?
The canonical SMILES for 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCC(C#N)(c3ccccc3)CC2)c1.
What is the InChIKey of 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide?
The InChIKey is CVWFPUPKUIRIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-25-17-8-9-19(26-2)18(14-17)23-20(27)24-12-10-21(15-22,11-13-24)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,23,27).
What are the key properties of 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide?
4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide has a molecular weight of 381.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 3687414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).