(2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol

C12H19NS — CID 155264175

IUPAC(2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol
SMILESC/C=N/C(=C/C)C(=CCC)/C=C(\C)S
InChIInChI=1S/C12H19NS/c1-5-8-11(9-10(4)14)12(6-2)13-7-3/h6-9,14H,5H2,1-4H3/b10-9+,11-8-,12-6+,13-7+
InChIKeyNECXKJZWXZKGMI-UVUFODSJSA-N
MW209.36 g/mol
LogP4.15
Rot. Bonds4

About (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol

(2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol (PubChem CID 155264175) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol
PubChem CID155264175
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol
SMILESC/C=N/C(=C/C)C(=CCC)/C=C(\C)S
InChIInChI=1S/C12H19NS/c1-5-8-11(9-10(4)14)12(6-2)13-7-3/h6-9,14H,5H2,1-4H3/b10-9+,11-8-,12-6+,13-7+
InChIKeyNECXKJZWXZKGMI-UVUFODSJSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 54.15
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)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol?
The IUPAC name of (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol (CID 155264175) is (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol.
What is the SMILES notation for (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol?
The canonical SMILES for (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol is C/C=N/C(=C/C)C(=CCC)/C=C(\C)S.
What is the InChIKey of (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol?
The InChIKey is NECXKJZWXZKGMI-UVUFODSJSA-N. The full InChI is InChI=1S/C12H19NS/c1-5-8-11(9-10(4)14)12(6-2)13-7-3/h6-9,14H,5H2,1-4H3/b10-9+,11-8-,12-6+,13-7+.
What are the key properties of (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol?
(2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol has a molecular weight of 209.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-2,4-diene-2-thiol is sourced from PubChem (CID 155264175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).