1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine

C18H22N2S — CID 4739565

IUPAC1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine
SMILESCSc1ccc(Cc2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C18H22N2S/c1-21-18-8-4-16(5-9-18)14-15-2-6-17(7-3-15)20-12-10-19-11-13-20/h2-9,19H,10-14H2,1H3
InChIKeySVJKBTBXHSFFLB-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.41
Rot. Bonds4

About 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine

1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine (PubChem CID 4739565) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine
PubChem CID4739565
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine
SMILESCSc1ccc(Cc2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C18H22N2S/c1-21-18-8-4-16(5-9-18)14-15-2-6-17(7-3-15)20-12-10-19-11-13-20/h2-9,19H,10-14H2,1H3
InChIKeySVJKBTBXHSFFLB-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylphenyl)piperazine
CID 4738749
1-[4-[(4-iodophenyl)methyl]phenyl]piperazine
CID 4738775
ethane;1-[4-(phenylmethyl)phenyl]piperazine;yttrium
CID 160851157
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
1-[4-(2-methoxyethyl)phenyl]piperazine
CID 170986156
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
1-[4-(4-methylsulfanylphenyl)butan-2-yl]piperazine
CID 116931963
1-[4-(3-fluoropropyl)phenyl]piperazine
CID 59470555
N-methyl-3-(4-piperazin-1-ylphenyl)prop-2-en-1-amine
CID 169474344
azane;1-(4-fluorophenyl)piperazine;platinum;dihydrochloride
CID 71542549
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
hydroxy-methyl-(4-piperazin-1-ylphenyl)sulfanium
CID 143288996

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine?
The IUPAC name of 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine (CID 4739565) is 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine.
What is the SMILES notation for 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine?
The canonical SMILES for 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine is CSc1ccc(Cc2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine?
The InChIKey is SVJKBTBXHSFFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-21-18-8-4-16(5-9-18)14-15-2-6-17(7-3-15)20-12-10-19-11-13-20/h2-9,19H,10-14H2,1H3.
What are the key properties of 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine?
1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine has a molecular weight of 298.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylsulfanylphenyl)methyl]phenyl]piperazine is sourced from PubChem (CID 4739565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).