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

C20H25N3OS — CID 2211141

IUPAC4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)NCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-16-3-5-17(6-4-16)15-21-20(25)23-13-11-22(12-14-23)18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,21,25)
InChIKeyBGPJTNKTUDOAJJ-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.20
Rot. Bonds4

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

4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 2211141) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID2211141
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)NCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-16-3-5-17(6-4-16)15-21-20(25)23-13-11-22(12-14-23)18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,21,25)
InChIKeyBGPJTNKTUDOAJJ-UHFFFAOYSA-N
XLogP3.20
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (CID 2211141) is 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)NCc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is BGPJTNKTUDOAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-3-5-17(6-4-16)15-21-20(25)23-13-11-22(12-14-23)18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,21,25).
What are the key properties of 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2211141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).