4-benzhydryl-N-propylpiperazine-1-carbothioamide

C21H27N3S — CID 3192043

IUPAC4-benzhydryl-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H27N3S/c1-2-13-22-21(25)24-16-14-23(15-17-24)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,22,25)
InChIKeyXSWSQUOKLFIBEL-UHFFFAOYSA-N
MW353.54 g/mol
LogP3.68
Rot. Bonds5

About 4-benzhydryl-N-propylpiperazine-1-carbothioamide

4-benzhydryl-N-propylpiperazine-1-carbothioamide (PubChem CID 3192043) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 4-benzhydryl-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-propylpiperazine-1-carbothioamide
PubChem CID3192043
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name4-benzhydryl-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H27N3S/c1-2-13-22-21(25)24-16-14-23(15-17-24)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,22,25)
InChIKeyXSWSQUOKLFIBEL-UHFFFAOYSA-N
XLogP3.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 53.68
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-benzhydryl-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-propylpiperazine-1-carbothioamide (CID 3192043) is 4-benzhydryl-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-propylpiperazine-1-carbothioamide?
The InChIKey is XSWSQUOKLFIBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-2-13-22-21(25)24-16-14-23(15-17-24)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,22,25).
What are the key properties of 4-benzhydryl-N-propylpiperazine-1-carbothioamide?
4-benzhydryl-N-propylpiperazine-1-carbothioamide has a molecular weight of 353.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 3192043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).