4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide

C22H27N3S — CID 1076661

IUPAC4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3S/c1-18(2)17-23-22(26)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,1,13-17H2,2H3,(H,23,26)
InChIKeyQLBXNHXWMVSJHG-UHFFFAOYSA-N
MW365.55 g/mol
LogP3.84
Rot. Bonds5

About 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide

4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide (PubChem CID 1076661) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
PubChem CID1076661
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3S/c1-18(2)17-23-22(26)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,1,13-17H2,2H3,(H,23,26)
InChIKeyQLBXNHXWMVSJHG-UHFFFAOYSA-N
XLogP3.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide (CID 1076661) is 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide is C=C(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
The InChIKey is QLBXNHXWMVSJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-18(2)17-23-22(26)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,1,13-17H2,2H3,(H,23,26).
What are the key properties of 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide has a molecular weight of 365.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).