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

C19H23N3OS — CID 19289429

IUPAC4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
SMILESCOc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-5-6-16(14-18)15-21-10-12-22(13-11-21)19(24)20-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,24)
InChIKeyQKEZHFRNANLGMY-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.21
Rot. Bonds4

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

4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 19289429) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
PubChem CID19289429
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
SMILESCOc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-5-6-16(14-18)15-21-10-12-22(13-11-21)19(24)20-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,24)
InChIKeyQKEZHFRNANLGMY-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

4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
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-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide (CID 19289429) is 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide is COc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is QKEZHFRNANLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-23-18-9-5-6-16(14-18)15-21-10-12-22(13-11-21)19(24)20-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,24).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-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-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 19289429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).