1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine

C18H22N2S — CID 86294757

IUPAC1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c([11CH3])c1
InChIInChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/i2-1
InChIKeyYQNWZWMKLDQSAC-JVVVGQRLSA-N
MW297.46 g/mol
LogP3.86
Rot. Bonds3

About 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine

1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine (PubChem CID 86294757) has the molecular formula C18H22N2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine
PubChem CID86294757
Molecular FormulaC18H22N2S
Molecular Weight297.46 g/mol
Exact Mass297.16
IUPAC Name1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c([11CH3])c1
InChIInChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/i2-1
InChIKeyYQNWZWMKLDQSAC-JVVVGQRLSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine (CID 86294757) is 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine is Cc1ccc(Sc2ccccc2N2CCNCC2)c([11CH3])c1.
What is the InChIKey of 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine?
The InChIKey is YQNWZWMKLDQSAC-JVVVGQRLSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/i2-1.
What are the key properties of 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine?
1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine has a molecular weight of 297.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-(111C)methylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 86294757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).