5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione

C40H38N6S2 — CID 4522684

IUPAC5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C(=N/C1CCCCC1/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=S)c1ccccc1
InChIInChI=1S/C40H38N6S2/c1-27-35(39(47)45(43-27)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41-33-25-15-16-26-34(33)42-38(30-19-9-4-10-20-30)36-28(2)44-46(40(36)48)32-23-13-6-14-24-32/h3-14,17-24,33-34,43-44H,15-16,25-26H2,1-2H3/b41-37+,42-38+
InChIKeyBATINQXOGAWRKP-WWUXXHOVSA-N
MW666.92 g/mol
LogP9.69
Rot. Bonds8

About 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione

5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione (PubChem CID 4522684) has the molecular formula C40H38N6S2 and a molecular weight of 666.92 g/mol. Its IUPAC name is 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione
PubChem CID4522684
Molecular FormulaC40H38N6S2
Molecular Weight666.92 g/mol
Exact Mass666.26
IUPAC Name5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C(=N/C1CCCCC1/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=S)c1ccccc1
InChIInChI=1S/C40H38N6S2/c1-27-35(39(47)45(43-27)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41-33-25-15-16-26-34(33)42-38(30-19-9-4-10-20-30)36-28(2)44-46(40(36)48)32-23-13-6-14-24-32/h3-14,17-24,33-34,43-44H,15-16,25-26H2,1-2H3/b41-37+,42-38+
InChIKeyBATINQXOGAWRKP-WWUXXHOVSA-N
XLogP9.69
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.92
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione (CID 4522684) is 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione is Cc1[nH]n(-c2ccccc2)c(=S)c1/C(=N/C1CCCCC1/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=S)c1ccccc1.
What is the InChIKey of 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione?
The InChIKey is BATINQXOGAWRKP-WWUXXHOVSA-N. The full InChI is InChI=1S/C40H38N6S2/c1-27-35(39(47)45(43-27)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41-33-25-15-16-26-34(33)42-38(30-19-9-4-10-20-30)36-28(2)44-46(40(36)48)32-23-13-6-14-24-32/h3-14,17-24,33-34,43-44H,15-16,25-26H2,1-2H3/b41-37+,42-38+.
What are the key properties of 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione?
5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione has a molecular weight of 666.92 g/mol, XLogP of 9.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 4522684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).