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

C29H34N2OS — CID 123480278

IUPACN-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N2OS/c1-28(2,3)22-14-16-26(17-15-22)30-27(33)31-20-18-25(19-21-31)29(32,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,25,32H,18-21H2,1-3H3,(H,30,33)
InChIKeyXVXJCAPKHUKWAN-UHFFFAOYSA-N
MW458.67 g/mol
LogP6.33
Rot. Bonds4

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

N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 123480278) has the molecular formula C29H34N2OS and a molecular weight of 458.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID123480278
Molecular FormulaC29H34N2OS
Molecular Weight458.67 g/mol
Exact Mass458.24
IUPAC NameN-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N2OS/c1-28(2,3)22-14-16-26(17-15-22)30-27(33)31-20-18-25(19-21-31)29(32,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,25,32H,18-21H2,1-3H3,(H,30,33)
InChIKeyXVXJCAPKHUKWAN-UHFFFAOYSA-N
XLogP6.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 56.33
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

4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
CID 70681544
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-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
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-[hydroxy(diphenyl)methyl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 90316470
1-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
CID 14698741
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 123480278) is N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CC(C)(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is XVXJCAPKHUKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2OS/c1-28(2,3)22-14-16-26(17-15-22)30-27(33)31-20-18-25(19-21-31)29(32,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,25,32H,18-21H2,1-3H3,(H,30,33).
What are the key properties of N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 458.67 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 123480278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).