4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide

C19H23N3S — CID 805798

IUPAC4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23N3S/c1-16-7-5-6-10-18(16)20-19(23)22-13-11-21(12-14-22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,23)
InChIKeyIVJLOVDVLQOPPF-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.51
Rot. Bonds3

About 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide

4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 805798) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide
PubChem CID805798
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23N3S/c1-16-7-5-6-10-18(16)20-19(23)22-13-11-21(12-14-22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,23)
InChIKeyIVJLOVDVLQOPPF-UHFFFAOYSA-N
XLogP3.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.51
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-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide (CID 805798) is 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is IVJLOVDVLQOPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-16-7-5-6-10-18(16)20-19(23)22-13-11-21(12-14-22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,23).
What are the key properties of 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 805798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).