N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine

C5H9NS — CID 152891830

IUPACN-(3-methylbut-3-en-2-ylidene)thiohydroxylamine
SMILESC=C(C)C(C)=NS
InChIInChI=1S/C5H9NS/c1-4(2)5(3)6-7/h7H,1H2,2-3H3
InChIKeyUDPCCNNGSKYKAE-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.87
Rot. Bonds1

About N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine

N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine (PubChem CID 152891830) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine.

Molecular Properties

Compound NameN-(3-methylbut-3-en-2-ylidene)thiohydroxylamine
PubChem CID152891830
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC NameN-(3-methylbut-3-en-2-ylidene)thiohydroxylamine
SMILESC=C(C)C(C)=NS
InChIInChI=1S/C5H9NS/c1-4(2)5(3)6-7/h7H,1H2,2-3H3
InChIKeyUDPCCNNGSKYKAE-UHFFFAOYSA-N
XLogP1.87
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine?
The IUPAC name of N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine (CID 152891830) is N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine.
What is the SMILES notation for N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine?
The canonical SMILES for N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine is C=C(C)C(C)=NS.
What is the InChIKey of N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine?
The InChIKey is UDPCCNNGSKYKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-4(2)5(3)6-7/h7H,1H2,2-3H3.
What are the key properties of N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine?
N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine has a molecular weight of 115.20 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine is sourced from PubChem (CID 152891830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).