3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C21H19N3O2S — CID 2952193

IUPAC3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccco2)C1
InChIInChI=1S/C21H19N3O2S/c1-25-19-11-6-5-10-16(19)17-14-18(20-12-7-13-26-20)24(23-17)21(27)22-15-8-3-2-4-9-15/h2-13,18H,14H2,1H3,(H,22,27)
InChIKeyZVUHIVNFXILDTP-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.84
Rot. Bonds4

About 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2952193) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2952193
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccco2)C1
InChIInChI=1S/C21H19N3O2S/c1-25-19-11-6-5-10-16(19)17-14-18(20-12-7-13-26-20)24(23-17)21(27)22-15-8-3-2-4-9-15/h2-13,18H,14H2,1H3,(H,22,27)
InChIKeyZVUHIVNFXILDTP-UHFFFAOYSA-N
XLogP4.84
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2952193) is 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccco2)C1.
What is the InChIKey of 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is ZVUHIVNFXILDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-25-19-11-6-5-10-16(19)17-14-18(20-12-7-13-26-20)24(23-17)21(27)22-15-8-3-2-4-9-15/h2-13,18H,14H2,1H3,(H,22,27).
What are the key properties of 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 377.47 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2952193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).