4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide

C20H25N3S — CID 886213

IUPAC4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C20H25N3S/c1-15-5-4-6-18(13-15)21-20(24)23-11-9-22(10-12-23)19-14-16(2)7-8-17(19)3/h4-8,13-14H,9-12H2,1-3H3,(H,21,24)
InChIKeyBEUCYVUIGMGKAR-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.13
Rot. Bonds2

About 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide

4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 886213) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID886213
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C20H25N3S/c1-15-5-4-6-18(13-15)21-20(24)23-11-9-22(10-12-23)19-14-16(2)7-8-17(19)3/h4-8,13-14H,9-12H2,1-3H3,(H,21,24)
InChIKeyBEUCYVUIGMGKAR-UHFFFAOYSA-N
XLogP4.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 886213) is 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is BEUCYVUIGMGKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-15-5-4-6-18(13-15)21-20(24)23-11-9-22(10-12-23)19-14-16(2)7-8-17(19)3/h4-8,13-14H,9-12H2,1-3H3,(H,21,24).
What are the key properties of 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 339.51 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 886213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).