5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C21H19N3OS2 — CID 135860789

IUPAC5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2)CC1c1cccs1
InChIInChI=1S/C21H19N3OS2/c1-14-5-2-3-6-17(14)22-21(26)24-19(20-7-4-12-27-20)13-18(23-24)15-8-10-16(25)11-9-15/h2-12,19,25H,13H2,1H3,(H,22,26)
InChIKeyXZBJDMCMULVGCP-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.31
Rot. Bonds3

About 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 135860789) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID135860789
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2)CC1c1cccs1
InChIInChI=1S/C21H19N3OS2/c1-14-5-2-3-6-17(14)22-21(26)24-19(20-7-4-12-27-20)13-18(23-24)15-8-10-16(25)11-9-15/h2-12,19,25H,13H2,1H3,(H,22,26)
InChIKeyXZBJDMCMULVGCP-UHFFFAOYSA-N
XLogP5.31
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 135860789) is 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2)CC1c1cccs1.
What is the InChIKey of 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XZBJDMCMULVGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-5-2-3-6-17(14)22-21(26)24-19(20-7-4-12-27-20)13-18(23-24)15-8-10-16(25)11-9-15/h2-12,19,25H,13H2,1H3,(H,22,26).
What are the key properties of 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 393.54 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-N-(2-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 135860789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).