N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C25H24Cl2N2OS — CID 17372749

IUPACN-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H24Cl2N2OS/c26-21-11-12-23(22(27)17-21)28-24(31)29-15-13-20(14-16-29)25(30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,30H,13-16H2,(H,28,31)
InChIKeyJSXJQQMGYBHTLW-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.34
Rot. Bonds4

About N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 17372749) has the molecular formula C25H24Cl2N2OS and a molecular weight of 471.45 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID17372749
Molecular FormulaC25H24Cl2N2OS
Molecular Weight471.45 g/mol
Exact Mass470.10
IUPAC NameN-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H24Cl2N2OS/c26-21-11-12-23(22(27)17-21)28-24(31)29-15-13-20(14-16-29)25(30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,30H,13-16H2,(H,28,31)
InChIKeyJSXJQQMGYBHTLW-UHFFFAOYSA-N
XLogP6.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 1297591
4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 17322028
N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 123480278
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
CID 70681544
4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide
CID 90316767
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
CID 92519812
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 17372749) is N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is JSXJQQMGYBHTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2OS/c26-21-11-12-23(22(27)17-21)28-24(31)29-15-13-20(14-16-29)25(30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,30H,13-16H2,(H,28,31).
What are the key properties of N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 471.45 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 17372749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).