(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione

C32H32N2OS — CID 21369711

IUPAC(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione
SMILESCc1ccc(COc2ccc(C(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H32N2OS/c1-25-12-14-26(15-13-25)24-35-30-18-16-29(17-19-30)32(36)34-22-20-33(21-23-34)31(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,31H,20-24H2,1H3
InChIKeyYSUWFBPFZOTHJD-UHFFFAOYSA-N
MW492.69 g/mol
LogP6.66
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione

(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione (PubChem CID 21369711) has the molecular formula C32H32N2OS and a molecular weight of 492.69 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione
PubChem CID21369711
Molecular FormulaC32H32N2OS
Molecular Weight492.69 g/mol
Exact Mass492.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione
SMILESCc1ccc(COc2ccc(C(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H32N2OS/c1-25-12-14-26(15-13-25)24-35-30-18-16-29(17-19-30)32(36)34-22-20-33(21-23-34)31(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,31H,20-24H2,1H3
InChIKeyYSUWFBPFZOTHJD-UHFFFAOYSA-N
XLogP6.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methanone
CID 121094263
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
CID 155518073
(1R)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29186393
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione (CID 21369711) is (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione is Cc1ccc(COc2ccc(C(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione?
The InChIKey is YSUWFBPFZOTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2OS/c1-25-12-14-26(15-13-25)24-35-30-18-16-29(17-19-30)32(36)34-22-20-33(21-23-34)31(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,31H,20-24H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione?
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione has a molecular weight of 492.69 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 21369711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).