N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine

C9H12ClN3S — CID 90861272

IUPACN-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine
SMILESC=CC(Cn1ccc(NS)n1)=C(C)Cl
InChIInChI=1S/C9H12ClN3S/c1-3-8(7(2)10)6-13-5-4-9(11-13)12-14/h3-5,14H,1,6H2,2H3,(H,11,12)
InChIKeyRWGZRTAIIOKFFY-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.84
Rot. Bonds4

About N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine

N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine (PubChem CID 90861272) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine
PubChem CID90861272
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC NameN-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine
SMILESC=CC(Cn1ccc(NS)n1)=C(C)Cl
InChIInChI=1S/C9H12ClN3S/c1-3-8(7(2)10)6-13-5-4-9(11-13)12-14/h3-5,14H,1,6H2,2H3,(H,11,12)
InChIKeyRWGZRTAIIOKFFY-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1H-pyrazol-3-amine
CID 12198109
1-(propan-2-yl)-1H-pyrazol-3-amine
CID 19576797
1-propyl-1H-pyrazol-3-amine
CID 7017771
1-tert-Butyl-1H-pyrazol-3-amine
CID 13217572
1-(2-methylpropyl)-1H-pyrazol-3-amine
CID 19619839
3-Amino-1-methylpyrazole hydrochloride
CID 60150246
1-(2,2-dimethylpropyl)-1H-pyrazol-3-amine hydrochloride
CID 138987685
1-Neopentyl-1H-pyrazol-3-amine
CID 21060233
1-(2-Ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
CID 90753693
N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide
CID 91202199
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 142887935

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine?
The IUPAC name of N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine (CID 90861272) is N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine.
What is the SMILES notation for N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine?
The canonical SMILES for N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine is C=CC(Cn1ccc(NS)n1)=C(C)Cl.
What is the InChIKey of N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine?
The InChIKey is RWGZRTAIIOKFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-3-8(7(2)10)6-13-5-4-9(11-13)12-14/h3-5,14H,1,6H2,2H3,(H,11,12).
What are the key properties of N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine?
N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine has a molecular weight of 229.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine is sourced from PubChem (CID 90861272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).