4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide

C26H29N3O2S — CID 2918791

IUPAC4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C26H29N3O2S/c1-30-23-17-22(18-24(19-23)31-2)27-26(32)29-15-13-28(14-16-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,25H,13-16H2,1-2H3,(H,27,32)
InChIKeyVXGJTMYACOZJHX-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.81
Rot. Bonds6

About 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide

4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 2918791) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID2918791
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C26H29N3O2S/c1-30-23-17-22(18-24(19-23)31-2)27-26(32)29-15-13-28(14-16-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,25H,13-16H2,1-2H3,(H,27,32)
InChIKeyVXGJTMYACOZJHX-UHFFFAOYSA-N
XLogP4.81
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
CID 2945630
N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 800590
N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 800748
4-(3-Methoxy-phenyl)-piperazine-1-carbothioic acid (2-ethyl-phenyl)-amide
CID 1429148
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 1448240
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
CID 4095867
4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 4268834
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-cyclohexyl]-3-(3-methoxy-phenyl)-urea
CID 9845853
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(3-methoxy-phenyl)-urea
CID 11026367

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide (CID 2918791) is 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1.
What is the InChIKey of 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is VXGJTMYACOZJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-30-23-17-22(18-24(19-23)31-2)27-26(32)29-15-13-28(14-16-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,25H,13-16H2,1-2H3,(H,27,32).
What are the key properties of 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 447.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2918791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).