S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine

C20H22BrN3S — CID 142499001

IUPACS-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
SMILESCC(C)CCc1cc(-c2ccc(Br)cc2)nn1-c1ccc(SN)cc1
InChIInChI=1S/C20H22BrN3S/c1-14(2)3-8-18-13-20(15-4-6-16(21)7-5-15)23-24(18)17-9-11-19(25-22)12-10-17/h4-7,9-14H,3,8,22H2,1-2H3
InChIKeyJPRXJANYNYEGEU-UHFFFAOYSA-N
MW416.39 g/mol
LogP5.86
Rot. Bonds6

About S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine

S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine (PubChem CID 142499001) has the molecular formula C20H22BrN3S and a molecular weight of 416.39 g/mol. Its IUPAC name is S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
PubChem CID142499001
Molecular FormulaC20H22BrN3S
Molecular Weight416.39 g/mol
Exact Mass415.07
IUPAC NameS-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
SMILESCC(C)CCc1cc(-c2ccc(Br)cc2)nn1-c1ccc(SN)cc1
InChIInChI=1S/C20H22BrN3S/c1-14(2)3-8-18-13-20(15-4-6-16(21)7-5-15)23-24(18)17-9-11-19(25-22)12-10-17/h4-7,9-14H,3,8,22H2,1-2H3
InChIKeyJPRXJANYNYEGEU-UHFFFAOYSA-N
XLogP5.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine (CID 142499001) is S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine is CC(C)CCc1cc(-c2ccc(Br)cc2)nn1-c1ccc(SN)cc1.
What is the InChIKey of S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The InChIKey is JPRXJANYNYEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3S/c1-14(2)3-8-18-13-20(15-4-6-16(21)7-5-15)23-24(18)17-9-11-19(25-22)12-10-17/h4-7,9-14H,3,8,22H2,1-2H3.
What are the key properties of S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine has a molecular weight of 416.39 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(4-bromophenyl)-5-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 142499001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).