3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C18H18ClN3S — CID 2951719

IUPAC3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3S/c1-12-3-5-13(6-4-12)16-11-17(22(21-16)18(23)20-2)14-7-9-15(19)10-8-14/h3-10,17H,11H2,1-2H3,(H,20,23)
InChIKeyVFFOKZZMLPKPMY-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.30
Rot. Bonds2

About 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2951719) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2951719
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3S/c1-12-3-5-13(6-4-12)16-11-17(22(21-16)18(23)20-2)14-7-9-15(19)10-8-14/h3-10,17H,11H2,1-2H3,(H,20,23)
InChIKeyVFFOKZZMLPKPMY-UHFFFAOYSA-N
XLogP4.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 2951719) is 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VFFOKZZMLPKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12-3-5-13(6-4-12)16-11-17(22(21-16)18(23)20-2)14-7-9-15(19)10-8-14/h3-10,17H,11H2,1-2H3,(H,20,23).
What are the key properties of 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 343.88 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2951719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).