4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

C20H25N3OS — CID 4694432

IUPAC4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-24-19-9-7-17(8-10-19)15-21-20(25)23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,25)
InChIKeySSULPWZLKFRUJO-UHFFFAOYSA-N
MW355.51 g/mol
LogP2.89
Rot. Bonds5

About 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 4694432) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID4694432
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-24-19-9-7-17(8-10-19)15-21-20(25)23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,25)
InChIKeySSULPWZLKFRUJO-UHFFFAOYSA-N
XLogP2.89
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 4694432) is 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is COc1ccc(CNC(=S)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is SSULPWZLKFRUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-24-19-9-7-17(8-10-19)15-21-20(25)23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,25).
What are the key properties of 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4694432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).