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

C26H28N2OS — CID 17322028

IUPAC4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2OS/c1-20-10-8-9-15-24(20)27-25(30)28-18-16-23(17-19-28)26(29,21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,23,29H,16-19H2,1H3,(H,27,30)
InChIKeyXBSACQISLOVHQE-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.34
Rot. Bonds4

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

4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide (PubChem CID 17322028) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
PubChem CID17322028
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2OS/c1-20-10-8-9-15-24(20)27-25(30)28-18-16-23(17-19-28)26(29,21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,23,29H,16-19H2,1H3,(H,27,30)
InChIKeyXBSACQISLOVHQE-UHFFFAOYSA-N
XLogP5.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.34
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
N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 123480278
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 17372749
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
4-[hydroxy(diphenyl)methyl]-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide
CID 90316762
4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 70696289
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide (CID 17322028) is 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is XBSACQISLOVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-20-10-8-9-15-24(20)27-25(30)28-18-16-23(17-19-28)26(29,21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,23,29H,16-19H2,1H3,(H,27,30).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide has a molecular weight of 416.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 17322028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).