4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide

C20H25N3OS — CID 19289427

IUPAC4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(CN2CCN(C(=S)Nc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H25N3OS/c1-16-6-8-18(9-7-16)21-20(25)23-12-10-22(11-13-23)15-17-4-3-5-19(14-17)24-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,25)
InChIKeyUEWCUBYPWQVMQM-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.52
Rot. Bonds4

About 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide

4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 19289427) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID19289427
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(CN2CCN(C(=S)Nc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H25N3OS/c1-16-6-8-18(9-7-16)21-20(25)23-12-10-22(11-13-23)15-17-4-3-5-19(14-17)24-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,25)
InChIKeyUEWCUBYPWQVMQM-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 2957070
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
4-[2-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109366
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
N-(4-chlorophenyl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195037
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide (CID 19289427) is 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide is COc1cccc(CN2CCN(C(=S)Nc3ccc(C)cc3)CC2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is UEWCUBYPWQVMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-6-8-18(9-7-16)21-20(25)23-12-10-22(11-13-23)15-17-4-3-5-19(14-17)24-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,25).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19289427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).