(2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol

C9H13NS — CID 129147781

IUPAC(2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol
SMILESC=C/C=C(/N=C/C)C(\S)=C/C
InChIInChI=1S/C9H13NS/c1-4-7-8(10-6-3)9(11)5-2/h4-7,11H,1H2,2-3H3/b8-7+,9-5+,10-6+
InChIKeyBPKPRKCLSWOVOA-SOUBSYRBSA-N
MW167.28 g/mol
LogP2.98
Rot. Bonds3

About (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol

(2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol (PubChem CID 129147781) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol.

Molecular Properties

Compound Name(2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol
PubChem CID129147781
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol
SMILESC=C/C=C(/N=C/C)C(\S)=C/C
InChIInChI=1S/C9H13NS/c1-4-7-8(10-6-3)9(11)5-2/h4-7,11H,1H2,2-3H3/b8-7+,9-5+,10-6+
InChIKeyBPKPRKCLSWOVOA-SOUBSYRBSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol 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 (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol?
The IUPAC name of (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol (CID 129147781) is (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol.
What is the SMILES notation for (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol?
The canonical SMILES for (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol is C=C/C=C(/N=C/C)C(\S)=C/C.
What is the InChIKey of (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol?
The InChIKey is BPKPRKCLSWOVOA-SOUBSYRBSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-7-8(10-6-3)9(11)5-2/h4-7,11H,1H2,2-3H3/b8-7+,9-5+,10-6+.
What are the key properties of (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol?
(2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol has a molecular weight of 167.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(ethylideneamino)hepta-2,4,6-triene-3-thiol is sourced from PubChem (CID 129147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).