5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C18H19N3OS — CID 46842885

IUPAC5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(O)cc3)C2)cc1C
InChIInChI=1S/C18H19N3OS/c1-11-3-4-14(9-12(11)2)16-10-17(21(20-16)18(19)23)13-5-7-15(22)8-6-13/h3-9,17,22H,10H2,1-2H3,(H2,19,23)
InChIKeyKZDZNINRQVZLHQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.40
Rot. Bonds2

About 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842885) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842885
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(O)cc3)C2)cc1C
InChIInChI=1S/C18H19N3OS/c1-11-3-4-14(9-12(11)2)16-10-17(21(20-16)18(19)23)13-5-7-15(22)8-6-13/h3-9,17,22H,10H2,1-2H3,(H2,19,23)
InChIKeyKZDZNINRQVZLHQ-UHFFFAOYSA-N
XLogP3.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
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 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842885) is 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3ccc(O)cc3)C2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KZDZNINRQVZLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-11-3-4-14(9-12(11)2)16-10-17(21(20-16)18(19)23)13-5-7-15(22)8-6-13/h3-9,17,22H,10H2,1-2H3,(H2,19,23).
What are the key properties of 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 325.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).