5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C10H11N3O3S — CID 137289055

IUPAC5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1CCC(c2ccc(O)c(O)c2O)=N1
InChIInChI=1S/C10H11N3O3S/c11-10(17)13-4-3-6(12-13)5-1-2-7(14)9(16)8(5)15/h1-2,14-16H,3-4H2,(H2,11,17)
InChIKeyIQJUZVDIHUEFGN-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.46
Rot. Bonds1

About 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 137289055) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID137289055
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1CCC(c2ccc(O)c(O)c2O)=N1
InChIInChI=1S/C10H11N3O3S/c11-10(17)13-4-3-6(12-13)5-1-2-7(14)9(16)8(5)15/h1-2,14-16H,3-4H2,(H2,11,17)
InChIKeyIQJUZVDIHUEFGN-UHFFFAOYSA-N
XLogP0.46
TPSA102.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,5-Dihydro-(1H)-pyrazole derivative, 3n
CID 135502906
1-cyclohexyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136272907
[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 135857443
(Z)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)hydrazinecarbothioamide
CID 135541661
[(Z)-[1-(2,3,4-trihydroxyphenyl)ethylidene]amino]thiourea
CID 135672134
1-(2,3,4-Trihydroxybenzylidene)-4-ethylthiosemicarbazide
CID 139078838
5-(2-(2,3,4-Trihydroxybenzylidene)hydrazinyl)-4-amino-2h-1,2,4-triazole-3(4h)-thione
CID 170794670
1-Cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 137099658
1-Tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 137146796
[(2,3,4-Trihydroxyphenyl)methylideneamino]thiourea
CID 153313712
[1-(2,3,4-Trihydroxyphenyl)ethylideneamino]thiourea
CID 1536334
1-tert-butyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136247038

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 137289055) is 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1CCC(c2ccc(O)c(O)c2O)=N1.
What is the InChIKey of 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is IQJUZVDIHUEFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c11-10(17)13-4-3-6(12-13)5-1-2-7(14)9(16)8(5)15/h1-2,14-16H,3-4H2,(H2,11,17).
What are the key properties of 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 253.28 g/mol, XLogP of 0.46, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 137289055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).