S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine

C7H12N2S — CID 143851361

IUPACS-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine
SMILESC=C/C=C(SN)\C(N)=C/C
InChIInChI=1S/C7H12N2S/c1-3-5-7(10-9)6(8)4-2/h3-5H,1,8-9H2,2H3/b6-4+,7-5+
InChIKeyCBQZREMLRLYDKQ-YDFGWWAZSA-N
MW156.25 g/mol
LogP1.53
Rot. Bonds3

About S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine

S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine (PubChem CID 143851361) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine
PubChem CID143851361
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC NameS-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine
SMILESC=C/C=C(SN)\C(N)=C/C
InChIInChI=1S/C7H12N2S/c1-3-5-7(10-9)6(8)4-2/h3-5H,1,8-9H2,2H3/b6-4+,7-5+
InChIKeyCBQZREMLRLYDKQ-YDFGWWAZSA-N
XLogP1.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine?
The IUPAC name of S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine (CID 143851361) is S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine.
What is the SMILES notation for S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine?
The canonical SMILES for S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine is C=C/C=C(SN)\C(N)=C/C.
What is the InChIKey of S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine?
The InChIKey is CBQZREMLRLYDKQ-YDFGWWAZSA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-5-7(10-9)6(8)4-2/h3-5H,1,8-9H2,2H3/b6-4+,7-5+.
What are the key properties of S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine?
S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine has a molecular weight of 156.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine is sourced from PubChem (CID 143851361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).