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

C27H30N2OS — CID 1297591

IUPACN-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C27H30N2OS/c1-20-13-14-25(21(2)19-20)28-26(31)29-17-15-24(16-18-29)27(30,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,30H,15-18H2,1-2H3,(H,28,31)
InChIKeyLUFWURKPZFGVHD-UHFFFAOYSA-N
MW430.62 g/mol
LogP5.65
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 1297591) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID1297591
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC NameN-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C27H30N2OS/c1-20-13-14-25(21(2)19-20)28-26(31)29-17-15-24(16-18-29)27(30,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,30H,15-18H2,1-2H3,(H,28,31)
InChIKeyLUFWURKPZFGVHD-UHFFFAOYSA-N
XLogP5.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.65
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-(2-methylphenyl)piperidine-1-carbothioamide
CID 17322028
N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 17372749
N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 123480278
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
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-ethylpiperazine-1-carbothioamide
CID 19654847
4-[hydroxy(diphenyl)methyl]-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide
CID 90316762
N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696986
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea
CID 92519823

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 1297591) is N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is LUFWURKPZFGVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-20-13-14-25(21(2)19-20)28-26(31)29-17-15-24(16-18-29)27(30,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,30H,15-18H2,1-2H3,(H,28,31).
What are the key properties of N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 430.62 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 1297591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).