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

C21H22ClN3O2S — CID 3787130

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC(C#N)(c3ccccc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-26-18-13-17(19(27-2)12-16(18)22)24-20(28)25-10-8-21(14-23,9-11-25)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,24,28)
InChIKeyHCGMFWDYLYNOTR-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.61
Rot. Bonds4

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

N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide (PubChem CID 3787130) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
PubChem CID3787130
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC(C#N)(c3ccccc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-26-18-13-17(19(27-2)12-16(18)22)24-20(28)25-10-8-21(14-23,9-11-25)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,24,28)
InChIKeyHCGMFWDYLYNOTR-UHFFFAOYSA-N
XLogP4.61
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide (CID 3787130) is N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide is COc1cc(NC(=S)N2CCC(C#N)(c3ccccc3)CC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide?
The InChIKey is HCGMFWDYLYNOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-26-18-13-17(19(27-2)12-16(18)22)24-20(28)25-10-8-21(14-23,9-11-25)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,24,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide has a molecular weight of 415.95 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 3787130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).