3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide

C16H12Cl3N3S — CID 46842919

IUPAC3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl3N3S/c17-11-4-1-9(2-5-11)15-8-14(21-22(15)16(20)23)10-3-6-12(18)13(19)7-10/h1-7,15H,8H2,(H2,20,23)
InChIKeyYCOCXFQEUHIFJW-UHFFFAOYSA-N
MW384.72 g/mol
LogP5.04
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide

3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842919) has the molecular formula C16H12Cl3N3S and a molecular weight of 384.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842919
Molecular FormulaC16H12Cl3N3S
Molecular Weight384.72 g/mol
Exact Mass382.98
IUPAC Name3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl3N3S/c17-11-4-1-9(2-5-11)15-8-14(21-22(15)16(20)23)10-3-6-12(18)13(19)7-10/h1-7,15H,8H2,(H2,20,23)
InChIKeyYCOCXFQEUHIFJW-UHFFFAOYSA-N
XLogP5.04
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.72
LogP ≤ 55.04
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)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842919) is 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is YCOCXFQEUHIFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3S/c17-11-4-1-9(2-5-11)15-8-14(21-22(15)16(20)23)10-3-6-12(18)13(19)7-10/h1-7,15H,8H2,(H2,20,23).
What are the key properties of 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 384.72 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).