4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide

C19H20Cl2N2S — CID 3383275

IUPAC4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2S/c20-17-7-6-16(13-18(17)21)22-19(24)23-10-8-15(9-11-23)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,24)
InChIKeySNFSCMALTFJPTA-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.64
Rot. Bonds3

About 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide

4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide (PubChem CID 3383275) has the molecular formula C19H20Cl2N2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
PubChem CID3383275
Molecular FormulaC19H20Cl2N2S
Molecular Weight379.36 g/mol
Exact Mass378.07
IUPAC Name4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2S/c20-17-7-6-16(13-18(17)21)22-19(24)23-10-8-15(9-11-23)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,24)
InChIKeySNFSCMALTFJPTA-UHFFFAOYSA-N
XLogP5.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060
2-(4-benzylpiperidin-1-yl)-N-(2,5-dichlorophenyl)-2-oxoacetamide
CID 108500909

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide (CID 3383275) is 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide is S=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide?
The InChIKey is SNFSCMALTFJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2S/c20-17-7-6-16(13-18(17)21)22-19(24)23-10-8-15(9-11-23)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,24).
What are the key properties of 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide?
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide has a molecular weight of 379.36 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3383275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).