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

C20H16BrN3S — CID 71524963

IUPAC5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc2ccccc2c1
InChIInChI=1S/C20H16BrN3S/c21-17-9-7-14(8-10-17)18-12-19(24(23-18)20(22)25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,12H2,(H2,22,25)
InChIKeyHADVGAWGEIOCTD-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.00
Rot. Bonds2

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

5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 71524963) has the molecular formula C20H16BrN3S and a molecular weight of 410.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID71524963
Molecular FormulaC20H16BrN3S
Molecular Weight410.34 g/mol
Exact Mass409.02
IUPAC Name5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc2ccccc2c1
InChIInChI=1S/C20H16BrN3S/c21-17-9-7-14(8-10-17)18-12-19(24(23-18)20(22)25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,12H2,(H2,22,25)
InChIKeyHADVGAWGEIOCTD-UHFFFAOYSA-N
XLogP5.00
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 71524963) is 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc2ccccc2c1.
What is the InChIKey of 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is HADVGAWGEIOCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3S/c21-17-9-7-14(8-10-17)18-12-19(24(23-18)20(22)25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,12H2,(H2,22,25).
What are the key properties of 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 410.34 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 71524963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).