[2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate

C24H29N3OS2 — CID 94036531

About [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 94036531) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate
• PubChem CID: 94036531
• Molecular Formula: C24H29N3OS2
• Molecular Weight: 439.65 g/mol
• Exact Mass: 439.18
• IUPAC Name: [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)SCC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C24H29N3OS2/c1-5-26(6-2)24(29)30-16-23(28)27-22(19-10-8-7-9-11-19)15-21(25-27)20-13-12-17(3)18(4)14-20/h7-14,22H,5-6,15-16H2,1-4H3/t22-/m0/s1
• InChIKey: ZRFZEQXRSWQQTN-QFIPXVFZSA-N
• XLogP: 5.34
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?

The IUPAC name of [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 94036531) is [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate.

What is the SMILES notation for [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?

The canonical SMILES for [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccccc1.

What is the InChIKey of [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?

The InChIKey is ZRFZEQXRSWQQTN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-5-26(6-2)24(29)30-16-23(28)27-22(19-10-8-7-9-11-19)15-21(25-27)20-13-12-17(3)18(4)14-20/h7-14,22H,5-6,15-16H2,1-4H3/t22-/m0/s1.

What are the key properties of [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate?

[2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 439.65 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 94036531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).