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

C19H22N2S2 — CID 971920

IUPAC(4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2S2/c1-23-18-9-7-17(8-10-18)19(22)21-13-11-20(12-14-21)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyFEOPHKIAPXXDQZ-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.90
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione (PubChem CID 971920) has the molecular formula C19H22N2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
PubChem CID971920
Molecular FormulaC19H22N2S2
Molecular Weight342.53 g/mol
Exact Mass342.12
IUPAC Name(4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2S2/c1-23-18-9-7-17(8-10-18)19(22)21-13-11-20(12-14-21)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyFEOPHKIAPXXDQZ-UHFFFAOYSA-N
XLogP3.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.90
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

1,4-Bis-(thiobenzoyl)-piperazine
CID 578531
1-Methyl-4-[4-(methylthio)benzyl]-1,4-diazepane
CID 763396
4-Benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 1377005
4-[4-(Methylthio)benzyl]thiomorpholine
CID 1377280
Azepan-1-yl[4-(methylsulfanyl)phenyl]methanethione
CID 7333697
[4-(Methylsulfanyl)phenyl](pyrrolidin-1-yl)methanethione
CID 7333695
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
[4-(Diphenylmethyl)piperazin-1-yl][4-(methylsulfanyl)phenyl]methanethione
CID 2209505
(4-Benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione
CID 2455027
N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 3071792
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-4-methyl-piperazine
CID 44312460
(2-(4-(methylthio)benzyl)phenyl)-N,N-dimethylmethanamine
CID 44568694

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione (CID 971920) is (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione is CSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The InChIKey is FEOPHKIAPXXDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S2/c1-23-18-9-7-17(8-10-18)19(22)21-13-11-20(12-14-21)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
(4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione has a molecular weight of 342.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione is sourced from PubChem (CID 971920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).