5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

C20H16BrN3S — CID 71524870

IUPAC5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1cccc2ccccc12
InChIInChI=1S/C20H16BrN3S/c21-15-10-8-14(9-11-15)18-12-19(24(23-18)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25)
InChIKeyRDNWDRUSXRDQOG-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.00
Rot. Bonds2

About 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 71524870) has the molecular formula C20H16BrN3S and a molecular weight of 410.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID71524870
Molecular FormulaC20H16BrN3S
Molecular Weight410.34 g/mol
Exact Mass409.02
IUPAC Name5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1cccc2ccccc12
InChIInChI=1S/C20H16BrN3S/c21-15-10-8-14(9-11-15)18-12-19(24(23-18)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25)
InChIKeyRDNWDRUSXRDQOG-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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Related Compounds

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
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-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488142
1-[(3S)-5-(4-bromophenyl)-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96534001
1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3649891
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 54597433
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079
(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 41165242

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (CID 71524870) is 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1cccc2ccccc12.
What is the InChIKey of 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is RDNWDRUSXRDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3S/c21-15-10-8-14(9-11-15)18-12-19(24(23-18)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25).
What are the key properties of 5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-3-naphthalen-1-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-1-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 71524870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).