3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide

C18H17Cl2N3OS — CID 2952643

IUPAC3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c1-21-18(25)23-17(14-8-5-12(19)9-15(14)20)10-16(22-23)11-3-6-13(24-2)7-4-11/h3-9,17H,10H2,1-2H3,(H,21,25)
InChIKeyXYBGJMUFSNRMIX-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.66
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide

3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2952643) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2952643
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c1-21-18(25)23-17(14-8-5-12(19)9-15(14)20)10-16(22-23)11-3-6-13(24-2)7-4-11/h3-9,17H,10H2,1-2H3,(H,21,25)
InChIKeyXYBGJMUFSNRMIX-UHFFFAOYSA-N
XLogP4.66
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (CID 2952643) is 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XYBGJMUFSNRMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-21-18(25)23-17(14-8-5-12(19)9-15(14)20)10-16(22-23)11-3-6-13(24-2)7-4-11/h3-9,17H,10H2,1-2H3,(H,21,25).
What are the key properties of 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 394.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2952643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).