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

C7H9NS — CID 155374243

IUPAC(1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C\C(=C\S)N=C
InChIInChI=1S/C7H9NS/c1-3-4-5-7(6-9)8-2/h3-6,9H,1-2H2/b5-4-,7-6-
InChIKeyFOVRNCOSWYSWJG-RZSVFLSASA-N
MW139.22 g/mol
LogP2.20
Rot. Bonds3

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

(1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol (PubChem CID 155374243) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
PubChem CID155374243
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name(1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C\C(=C\S)N=C
InChIInChI=1S/C7H9NS/c1-3-4-5-7(6-9)8-2/h3-6,9H,1-2H2/b5-4-,7-6-
InChIKeyFOVRNCOSWYSWJG-RZSVFLSASA-N
XLogP2.20
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The IUPAC name of (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol (CID 155374243) is (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol is C=C/C=C\C(=C\S)N=C.
What is the InChIKey of (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The InChIKey is FOVRNCOSWYSWJG-RZSVFLSASA-N. The full InChI is InChI=1S/C7H9NS/c1-3-4-5-7(6-9)8-2/h3-6,9H,1-2H2/b5-4-,7-6-.
What are the key properties of (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
(1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol has a molecular weight of 139.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-(methylideneamino)hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 155374243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).