1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea

C33H44N8O4S2 — CID 17022217

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea (PubChem CID 17022217) has the molecular formula C33H44N8O4S2 and a molecular weight of 680.90 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
• PubChem CID: 17022217
• Molecular Formula: C33H44N8O4S2
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.29
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
• SMILES: CCOc1ccc(CCNC(=S)Nc2cnn(Cn3cc(NC(=S)NCCc4ccc(OCC)c(OCC)c4)cn3)c2)cc1OCC
• InChI: InChI=1S/C33H44N8O4S2/c1-5-42-28-11-9-24(17-30(28)44-7-3)13-15-34-32(46)38-26-19-36-40(21-26)23-41-22-27(20-37-41)39-33(47)35-16-14-25-10-12-29(43-6-2)31(18-25)45-8-4/h9-12,17-22H,5-8,13-16,23H2,1-4H3,(H2,34,38,46)(H2,35,39,47)
• InChIKey: LZQWTHVRKVSYJZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 120.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea (CID 17022217) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea is CCOc1ccc(CCNC(=S)Nc2cnn(Cn3cc(NC(=S)NCCc4ccc(OCC)c(OCC)c4)cn3)c2)cc1OCC.

What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?

The InChIKey is LZQWTHVRKVSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O4S2/c1-5-42-28-11-9-24(17-30(28)44-7-3)13-15-34-32(46)38-26-19-36-40(21-26)23-41-22-27(20-37-41)39-33(47)35-16-14-25-10-12-29(43-6-2)31(18-25)45-8-4/h9-12,17-22H,5-8,13-16,23H2,1-4H3,(H2,34,38,46)(H2,35,39,47).

What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 680.90 g/mol, XLogP of 5.24, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 17022217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).