S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine

C5H11N3S — CID 153353058

IUPACS-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine
SMILESC/N=C/C(SN)=C(/C)N
InChIInChI=1S/C5H11N3S/c1-4(6)5(9-7)3-8-2/h3H,6-7H2,1-2H3/b5-4+,8-3+
InChIKeyDUCZPJRBSFRNEJ-JPXXCTSLSA-N
MW145.23 g/mol
LogP0.48
Rot. Bonds2

About S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine

S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine (PubChem CID 153353058) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine
PubChem CID153353058
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC NameS-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine
SMILESC/N=C/C(SN)=C(/C)N
InChIInChI=1S/C5H11N3S/c1-4(6)5(9-7)3-8-2/h3H,6-7H2,1-2H3/b5-4+,8-3+
InChIKeyDUCZPJRBSFRNEJ-JPXXCTSLSA-N
XLogP0.48
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine?
The IUPAC name of S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine (CID 153353058) is S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine.
What is the SMILES notation for S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine?
The canonical SMILES for S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine is C/N=C/C(SN)=C(/C)N.
What is the InChIKey of S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine?
The InChIKey is DUCZPJRBSFRNEJ-JPXXCTSLSA-N. The full InChI is InChI=1S/C5H11N3S/c1-4(6)5(9-7)3-8-2/h3H,6-7H2,1-2H3/b5-4+,8-3+.
What are the key properties of S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine?
S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine has a molecular weight of 145.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-amino-1-methyliminobut-2-en-2-yl]thiohydroxylamine is sourced from PubChem (CID 153353058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).