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

C20H24N4S — CID 177190553

IUPACS-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
SMILESCC(C)CCc1cc(-c2ccc(N)cc2)n(-c2ccc(SN)cc2)n1
InChIInChI=1S/C20H24N4S/c1-14(2)3-8-17-13-20(15-4-6-16(21)7-5-15)24(23-17)18-9-11-19(25-22)12-10-18/h4-7,9-14H,3,8,21-22H2,1-2H3
InChIKeyVMNIDOUDIHIRRL-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.68
Rot. Bonds6

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

S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine (PubChem CID 177190553) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
PubChem CID177190553
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC NameS-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
SMILESCC(C)CCc1cc(-c2ccc(N)cc2)n(-c2ccc(SN)cc2)n1
InChIInChI=1S/C20H24N4S/c1-14(2)3-8-17-13-20(15-4-6-16(21)7-5-15)24(23-17)18-9-11-19(25-22)12-10-18/h4-7,9-14H,3,8,21-22H2,1-2H3
InChIKeyVMNIDOUDIHIRRL-UHFFFAOYSA-N
XLogP4.68
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine (CID 177190553) is S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine is CC(C)CCc1cc(-c2ccc(N)cc2)n(-c2ccc(SN)cc2)n1.
What is the InChIKey of S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The InChIKey is VMNIDOUDIHIRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-14(2)3-8-17-13-20(15-4-6-16(21)7-5-15)24(23-17)18-9-11-19(25-22)12-10-18/h4-7,9-14H,3,8,21-22H2,1-2H3.
What are the key properties of S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine has a molecular weight of 352.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 177190553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).