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

C28H32N2OS — CID 70681544

IUPAC4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
SMILESCCCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2OS/c1-2-9-22-14-16-26(17-15-22)29-27(32)30-20-18-25(19-21-30)28(31,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-17,25,31H,2,9,18-21H2,1H3,(H,29,32)
InChIKeyVEALQJCBSZPZPD-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.98
Rot. Bonds6

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

4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide (PubChem CID 70681544) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
PubChem CID70681544
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
SMILESCCCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2OS/c1-2-9-22-14-16-26(17-15-22)29-27(32)30-20-18-25(19-21-30)28(31,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-17,25,31H,2,9,18-21H2,1H3,(H,29,32)
InChIKeyVEALQJCBSZPZPD-UHFFFAOYSA-N
XLogP5.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.98
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-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 123480278
4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 17322028
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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide
CID 90316767
4-[hydroxy(diphenyl)methyl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 70696289
N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 1297591
N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 17372749
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076689
4-[hydroxy(diphenyl)methyl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 90316470
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
1-N-phenyl-3-N-(4-propylphenyl)piperidine-1,3-dicarboxamide
CID 24503682

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide (CID 70681544) is 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide is CCCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide?
The InChIKey is VEALQJCBSZPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS/c1-2-9-22-14-16-26(17-15-22)29-27(32)30-20-18-25(19-21-30)28(31,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-17,25,31H,2,9,18-21H2,1H3,(H,29,32).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide has a molecular weight of 444.64 g/mol, XLogP of 5.98, 6 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-(4-propylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 70681544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).