(2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol

C6H9NS — CID 142114083

IUPAC(2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol
SMILESC=N/C=C\C=C(/C)S
InChIInChI=1S/C6H9NS/c1-6(8)4-3-5-7-2/h3-5,8H,2H2,1H3/b5-3-,6-4+
InChIKeyKCFVHZUJASPJLI-CIIODKQPSA-N
MW127.21 g/mol
LogP2.03
Rot. Bonds2

About (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol

(2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol (PubChem CID 142114083) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol
PubChem CID142114083
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name(2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol
SMILESC=N/C=C\C=C(/C)S
InChIInChI=1S/C6H9NS/c1-6(8)4-3-5-7-2/h3-5,8H,2H2,1H3/b5-3-,6-4+
InChIKeyKCFVHZUJASPJLI-CIIODKQPSA-N
XLogP2.03
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.03
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 (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol?
The IUPAC name of (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol (CID 142114083) is (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol.
What is the SMILES notation for (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol?
The canonical SMILES for (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol is C=N/C=C\C=C(/C)S.
What is the InChIKey of (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol?
The InChIKey is KCFVHZUJASPJLI-CIIODKQPSA-N. The full InChI is InChI=1S/C6H9NS/c1-6(8)4-3-5-7-2/h3-5,8H,2H2,1H3/b5-3-,6-4+.
What are the key properties of (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol?
(2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol has a molecular weight of 127.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(methylideneamino)penta-2,4-diene-2-thiol is sourced from PubChem (CID 142114083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).