5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

C19H19N3S — CID 5472130

IUPAC5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc3c(c2)CCC3)CC1c1ccccc1
InChIInChI=1S/C19H19N3S/c20-19(23)22-18(14-5-2-1-3-6-14)12-17(21-22)16-10-9-13-7-4-8-15(13)11-16/h1-3,5-6,9-11,18H,4,7-8,12H2,(H2,20,23)
InChIKeyUOFGGXWLFXZHLA-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.57
Rot. Bonds2

About 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 5472130) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID5472130
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc3c(c2)CCC3)CC1c1ccccc1
InChIInChI=1S/C19H19N3S/c20-19(23)22-18(14-5-2-1-3-6-14)12-17(21-22)16-10-9-13-7-4-8-15(13)11-16/h1-3,5-6,9-11,18H,4,7-8,12H2,(H2,20,23)
InChIKeyUOFGGXWLFXZHLA-UHFFFAOYSA-N
XLogP3.57
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952889
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842921
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842882
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 5472130) is 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc3c(c2)CCC3)CC1c1ccccc1.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UOFGGXWLFXZHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c20-19(23)22-18(14-5-2-1-3-6-14)12-17(21-22)16-10-9-13-7-4-8-15(13)11-16/h1-3,5-6,9-11,18H,4,7-8,12H2,(H2,20,23).
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 321.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 5472130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).