4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide

C25H27N3OS — CID 23991043

IUPAC4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccccc3-c3ccccc3)CC2C)cc1
InChIInChI=1S/C25H27N3OS/c1-19-18-27(16-17-28(19)21-12-14-22(29-2)15-13-21)25(30)26-24-11-7-6-10-23(24)20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,26,30)
InChIKeyAMDWLQVSHPPEPD-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.27
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide

4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide (PubChem CID 23991043) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
PubChem CID23991043
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccccc3-c3ccccc3)CC2C)cc1
InChIInChI=1S/C25H27N3OS/c1-19-18-27(16-17-28(19)21-12-14-22(29-2)15-13-21)25(30)26-24-11-7-6-10-23(24)20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,26,30)
InChIKeyAMDWLQVSHPPEPD-UHFFFAOYSA-N
XLogP5.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.27
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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Related Compounds

3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19655324
4-(4-methoxyphenyl)-3-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 5005350
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
CID 3749798
N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8587774
(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686377
4-(cyclohexanecarbonyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 3754158
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide (CID 23991043) is 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)Nc3ccccc3-c3ccccc3)CC2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide?
The InChIKey is AMDWLQVSHPPEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-19-18-27(16-17-28(19)21-12-14-22(29-2)15-13-21)25(30)26-24-11-7-6-10-23(24)20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,26,30).
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide?
4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide has a molecular weight of 417.58 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23991043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).