3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C18H19N3S — CID 11609265

IUPAC3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C18H19N3S/c1-12-3-7-14(8-4-12)16-11-17(21(20-16)18(19)22)15-9-5-13(2)6-10-15/h3-10,17H,11H2,1-2H3,(H2,19,22)
InChIKeyIXWUIEQWLIZCLY-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.70
Rot. Bonds2

About 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11609265) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11609265
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C18H19N3S/c1-12-3-7-14(8-4-12)16-11-17(21(20-16)18(19)22)15-9-5-13(2)6-10-15/h3-10,17H,11H2,1-2H3,(H2,19,22)
InChIKeyIXWUIEQWLIZCLY-UHFFFAOYSA-N
XLogP3.70
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497102
5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 5058774
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
1-methyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 10376837
5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 14956421
(5R)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497101
3-(4-Fluorophenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11602080
4-[(4-Isopropyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858724
1-benzyl-3-[(E)-1-cyclohexylethylideneamino]thiourea
CID 6005666
4-[(4-Methyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858465
5-(4-chlorophenyl)-N-methyl-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2951719
5-(4-Bromophenyl)-4,5-dihydro-N-methyl-3-(4-methylphenyl)-1H-pyrazole-1-carbothioamide
CID 2951965

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 11609265) is 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is IXWUIEQWLIZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-12-3-7-14(8-4-12)16-11-17(21(20-16)18(19)22)15-9-5-13(2)6-10-15/h3-10,17H,11H2,1-2H3,(H2,19,22).
What are the key properties of 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 309.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11609265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).