1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine

C18H22N2S — CID 174815755

IUPAC1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine
SMILESCc1cc(C)cc(SN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H22N2S/c1-15-12-16(2)14-18(13-15)21-20-10-8-19(9-11-20)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyIVIPWYMWHGRAPI-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.13
Rot. Bonds3

About 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine

1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine (PubChem CID 174815755) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine
PubChem CID174815755
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine
SMILESCc1cc(C)cc(SN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H22N2S/c1-15-12-16(2)14-18(13-15)21-20-10-8-19(9-11-20)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyIVIPWYMWHGRAPI-UHFFFAOYSA-N
XLogP4.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine?
The IUPAC name of 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine (CID 174815755) is 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine?
The canonical SMILES for 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine is Cc1cc(C)cc(SN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine?
The InChIKey is IVIPWYMWHGRAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-15-12-16(2)14-18(13-15)21-20-10-8-19(9-11-20)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine?
1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine has a molecular weight of 298.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)sulfanyl-4-phenylpiperazine is sourced from PubChem (CID 174815755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).