N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C27H30N2O3S — CID 2945630

IUPACN-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C27H30N2O3S/c1-31-24-17-23(18-25(19-24)32-2)28-26(33)29-15-13-22(14-16-29)27(30,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,22,30H,13-16H2,1-2H3,(H,28,33)
InChIKeyAMGLNOKKFMMSAK-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.05
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 2945630) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID2945630
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C27H30N2O3S/c1-31-24-17-23(18-25(19-24)32-2)28-26(33)29-15-13-22(14-16-29)27(30,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,22,30H,13-16H2,1-2H3,(H,28,33)
InChIKeyAMGLNOKKFMMSAK-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-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 2945630) is N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is COc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is AMGLNOKKFMMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-31-24-17-23(18-25(19-24)32-2)28-26(33)29-15-13-22(14-16-29)27(30,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,22,30H,13-16H2,1-2H3,(H,28,33).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(3,5-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-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 2945630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).