N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C27H30N2O3S — CID 3649536

IUPACN-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N2O3S/c1-31-23-13-14-25(32-2)24(19-23)28-26(33)29-17-15-22(16-18-29)27(30,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,22,30H,15-18H2,1-2H3,(H,28,33)
InChIKeyUCTNZKRMDXDADH-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.05
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 3649536) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID3649536
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N2O3S/c1-31-23-13-14-25(32-2)24(19-23)28-26(33)29-17-15-22(16-18-29)27(30,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,22,30H,15-18H2,1-2H3,(H,28,33)
InChIKeyUCTNZKRMDXDADH-UHFFFAOYSA-N
XLogP5.05
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 3649536) is N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is UCTNZKRMDXDADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-31-23-13-14-25(32-2)24(19-23)28-26(33)29-17-15-22(16-18-29)27(30,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,22,30H,15-18H2,1-2H3,(H,28,33).
What are the key properties of N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 462.62 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3649536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).