(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol

C9H11NS — CID 143237246

IUPAC(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(C=C)\C(=C/S)N=C
InChIInChI=1S/C9H11NS/c1-4-6-8(5-2)9(7-11)10-3/h4-7,11H,1-3H2/b8-6-,9-7+
InChIKeyAEQJSSLKJYXHBF-MKKAVFGOSA-N
MW165.26 g/mol
LogP2.76
Rot. Bonds4

About (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol

(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol (PubChem CID 143237246) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
PubChem CID143237246
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(C=C)\C(=C/S)N=C
InChIInChI=1S/C9H11NS/c1-4-6-8(5-2)9(7-11)10-3/h4-7,11H,1-3H2/b8-6-,9-7+
InChIKeyAEQJSSLKJYXHBF-MKKAVFGOSA-N
XLogP2.76
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.76
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'}

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Related Compounds

4-Hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole
CID 123183735
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237245
methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine
CID 144525685
(2Z)-2-(methylideneamino)penta-2,4-diene-1-thiol
CID 144963361
(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol
CID 155053631
(1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 155374243

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The IUPAC name of (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol (CID 143237246) is (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol is C=C/C=C(C=C)\C(=C/S)N=C.
What is the InChIKey of (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The InChIKey is AEQJSSLKJYXHBF-MKKAVFGOSA-N. The full InChI is InChI=1S/C9H11NS/c1-4-6-8(5-2)9(7-11)10-3/h4-7,11H,1-3H2/b8-6-,9-7+.
What are the key properties of (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol has a molecular weight of 165.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 143237246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).