(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol

C12H19NS — CID 129225398

IUPAC(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol
SMILESC=C(C)C(/C=C(\S)CC)=C(C)\N=C\C
InChIInChI=1S/C12H19NS/c1-6-11(14)8-12(9(3)4)10(5)13-7-2/h7-8,14H,3,6H2,1-2,4-5H3/b11-8-,12-10-,13-7+
InChIKeyIPQDTBWPKLMCCY-BSQNLXGPSA-N
MW209.36 g/mol
LogP4.15
Rot. Bonds4

About (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol

(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol (PubChem CID 129225398) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol.

Molecular Properties

Compound Name(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol
PubChem CID129225398
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol
SMILESC=C(C)C(/C=C(\S)CC)=C(C)\N=C\C
InChIInChI=1S/C12H19NS/c1-6-11(14)8-12(9(3)4)10(5)13-7-2/h7-8,14H,3,6H2,1-2,4-5H3/b11-8-,12-10-,13-7+
InChIKeyIPQDTBWPKLMCCY-BSQNLXGPSA-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 (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol?
The IUPAC name of (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol (CID 129225398) is (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol.
What is the SMILES notation for (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol?
The canonical SMILES for (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol is C=C(C)C(/C=C(\S)CC)=C(C)\N=C\C.
What is the InChIKey of (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol?
The InChIKey is IPQDTBWPKLMCCY-BSQNLXGPSA-N. The full InChI is InChI=1S/C12H19NS/c1-6-11(14)8-12(9(3)4)10(5)13-7-2/h7-8,14H,3,6H2,1-2,4-5H3/b11-8-,12-10-,13-7+.
What are the key properties of (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol?
(3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-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 (3Z,5Z)-6-(ethylideneamino)-5-prop-1-en-2-ylhepta-3,5-diene-3-thiol is sourced from PubChem (CID 129225398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).