5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C19H21N3O3S — CID 56944939

IUPAC5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)
InChIKeyGONIBFCARADPAC-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.11
Rot. Bonds5

About 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 56944939) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID56944939
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)
InChIKeyGONIBFCARADPAC-UHFFFAOYSA-N
XLogP3.11
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 56944939) is 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC.
What is the InChIKey of 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is GONIBFCARADPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26).
What are the key properties of 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 371.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 56944939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).