(4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione

C25H26N2S2 — CID 2209505

IUPAC(4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N2S2/c1-29-23-14-12-22(13-15-23)25(28)27-18-16-26(17-19-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3
InChIKeyFYXFCWPUDBMEKG-UHFFFAOYSA-N
MW418.63 g/mol
LogP5.49
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione

(4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione (PubChem CID 2209505) has the molecular formula C25H26N2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
PubChem CID2209505
Molecular FormulaC25H26N2S2
Molecular Weight418.63 g/mol
Exact Mass418.15
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N2S2/c1-29-23-14-12-22(13-15-23)25(28)27-18-16-26(17-19-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3
InChIKeyFYXFCWPUDBMEKG-UHFFFAOYSA-N
XLogP5.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methiothepin
CID 4106
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-4-cyclohexyl-piperazine
CID 15392110
1-Cyclohexyl-4-{1-[4-(toluene-4-sulfonyl)-phenyl]-ethyl}-piperazine
CID 44312083
1-Methyl-4-[3-(5-methylthiophen-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781448
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781676
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
1-Methyl-4-[3-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781678
1-[3-(2,6-Dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 49781680
[5-(4-Methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
CID 52942381
4-Benzyl-1-[4-(methylthio)benzyl]piperidine
CID 1377005

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione (CID 2209505) is (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione is CSc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The InChIKey is FYXFCWPUDBMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2S2/c1-29-23-14-12-22(13-15-23)25(28)27-18-16-26(17-19-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione has a molecular weight of 418.63 g/mol, XLogP of 5.49, 5 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-methylsulfanylphenyl)methanethione is sourced from PubChem (CID 2209505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).