5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C21H19N3S — CID 71524965

IUPAC5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C21H19N3S/c1-14-6-8-16(9-7-14)19-13-20(24(23-19)21(22)25)18-11-10-15-4-2-3-5-17(15)12-18/h2-12,20H,13H2,1H3,(H2,22,25)
InChIKeyQAEQSYBSVNAKON-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.54
Rot. Bonds2

About 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 71524965) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID71524965
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C21H19N3S/c1-14-6-8-16(9-7-14)19-13-20(24(23-19)21(22)25)18-11-10-15-4-2-3-5-17(15)12-18/h2-12,20H,13H2,1H3,(H2,22,25)
InChIKeyQAEQSYBSVNAKON-UHFFFAOYSA-N
XLogP4.54
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.54
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

3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 24854559
3-cyclopenta-1,3-dien-1-yl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139230668
3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842882
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
1-[3-(3,4-dichlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91095022
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 71524965) is 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is QAEQSYBSVNAKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-14-6-8-16(9-7-14)19-13-20(24(23-19)21(22)25)18-11-10-15-4-2-3-5-17(15)12-18/h2-12,20H,13H2,1H3,(H2,22,25).
What are the key properties of 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 345.47 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 71524965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).