4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide

C19H23N3OS — CID 797456

IUPAC4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-5-8-17(14-18)20-19(24)22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,24)
InChIKeyLQCBYQAQSZUBRW-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.21
Rot. Bonds4

About 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide

4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 797456) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID797456
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-5-8-17(14-18)20-19(24)22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,24)
InChIKeyLQCBYQAQSZUBRW-UHFFFAOYSA-N
XLogP3.21
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.21
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
1-(3-(Benzyloxy)-2-methylphenyl)piperazine
CID 25263303
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
US9205085, Msx-205
CID 23656764
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
N-(4-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 674781
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 797456) is 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is LQCBYQAQSZUBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-23-18-9-5-8-17(14-18)20-19(24)22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,24).
What are the key properties of 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 797456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).