N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C40H48N6S2 — CID 25197547

About N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 25197547) has the molecular formula C40H48N6S2 and a molecular weight of 677.00 g/mol. Its IUPAC name is N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 25197547
• Molecular Formula: C40H48N6S2
• Molecular Weight: 677.00 g/mol
• Exact Mass: 676.34
• IUPAC Name: N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
• SMILES: S=C(NC1CCCCCC1)N1N=C(c2ccccc2)CC1c1ccc(C2CC(c3ccccc3)=NN2C(=S)NC2CCCCCC2)cc1
• InChI: InChI=1S/C40H48N6S2/c47-39(41-33-19-11-1-2-12-20-33)45-37(27-35(43-45)29-15-7-5-8-16-29)31-23-25-32(26-24-31)38-28-36(30-17-9-6-10-18-30)44-46(38)40(48)42-34-21-13-3-4-14-22-34/h5-10,15-18,23-26,33-34,37-38H,1-4,11-14,19-22,27-28H2,(H,41,47)(H,42,48)
• InChIKey: BZTFJLHXOMJPKY-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 55.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.00
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
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 N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The IUPAC name of N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 25197547) is N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

What is the SMILES notation for N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The canonical SMILES for N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is S=C(NC1CCCCCC1)N1N=C(c2ccccc2)CC1c1ccc(C2CC(c3ccccc3)=NN2C(=S)NC2CCCCCC2)cc1.

What is the InChIKey of N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The InChIKey is BZTFJLHXOMJPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6S2/c47-39(41-33-19-11-1-2-12-20-33)45-37(27-35(43-45)29-15-7-5-8-16-29)31-23-25-32(26-24-31)38-28-36(30-17-9-6-10-18-30)44-46(38)40(48)42-34-21-13-3-4-14-22-34/h5-10,15-18,23-26,33-34,37-38H,1-4,11-14,19-22,27-28H2,(H,41,47)(H,42,48).

What are the key properties of N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 677.00 g/mol, XLogP of 9.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 25197547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).