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

C40H36N6S2 — CID 25197680

IUPACN-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(C3CC(c4ccccc4)=NN3C(=S)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C40H36N6S2/c1-27-13-21-33(22-14-27)41-39(47)45-37(25-35(43-45)29-9-5-3-6-10-29)31-17-19-32(20-18-31)38-26-36(30-11-7-4-8-12-30)44-46(38)40(48)42-34-23-15-28(2)16-24-34/h3-24,37-38H,25-26H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyUYBCKEJKXGXEGD-UHFFFAOYSA-N
MW664.90 g/mol
LogP9.40
Rot. Bonds6

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

N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 25197680) has the molecular formula C40H36N6S2 and a molecular weight of 664.90 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID25197680
Molecular FormulaC40H36N6S2
Molecular Weight664.90 g/mol
Exact Mass664.24
IUPAC NameN-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(C3CC(c4ccccc4)=NN3C(=S)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C40H36N6S2/c1-27-13-21-33(22-14-27)41-39(47)45-37(25-35(43-45)29-9-5-3-6-10-29)31-17-19-32(20-18-31)38-26-36(30-11-7-4-8-12-30)44-46(38)40(48)42-34-23-15-28(2)16-24-34/h3-24,37-38H,25-26H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyUYBCKEJKXGXEGD-UHFFFAOYSA-N
XLogP9.40
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 25197680) is N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(C3CC(c4ccccc4)=NN3C(=S)Nc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UYBCKEJKXGXEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6S2/c1-27-13-21-33(22-14-27)41-39(47)45-37(25-35(43-45)29-9-5-3-6-10-29)31-17-19-32(20-18-31)38-26-36(30-11-7-4-8-12-30)44-46(38)40(48)42-34-23-15-28(2)16-24-34/h3-24,37-38H,25-26H2,1-2H3,(H,41,47)(H,42,48).
What are the key properties of N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 664.90 g/mol, XLogP of 9.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 25197680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).