(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione

C12H17NS — CID 88985577

IUPAC(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione
SMILESC=C/C=C\C=C(/CC(C)=S)N=C(C)C
InChIInChI=1S/C12H17NS/c1-5-6-7-8-12(9-11(4)14)13-10(2)3/h5-8H,1,9H2,2-4H3/b7-6-,12-8+
InChIKeyLDTBAEKHORPUHO-UGLNBITBSA-N
MW207.34 g/mol
LogP3.87
Rot. Bonds5

About (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione

(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione (PubChem CID 88985577) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione.

Molecular Properties

Compound Name(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione
PubChem CID88985577
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione
SMILESC=C/C=C\C=C(/CC(C)=S)N=C(C)C
InChIInChI=1S/C12H17NS/c1-5-6-7-8-12(9-11(4)14)13-10(2)3/h5-8H,1,9H2,2-4H3/b7-6-,12-8+
InChIKeyLDTBAEKHORPUHO-UGLNBITBSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione?
The IUPAC name of (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione (CID 88985577) is (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione.
What is the SMILES notation for (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione?
The canonical SMILES for (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione is C=C/C=C\C=C(/CC(C)=S)N=C(C)C.
What is the InChIKey of (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione?
The InChIKey is LDTBAEKHORPUHO-UGLNBITBSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-6-7-8-12(9-11(4)14)13-10(2)3/h5-8H,1,9H2,2-4H3/b7-6-,12-8+.
What are the key properties of (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione?
(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione has a molecular weight of 207.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione is sourced from PubChem (CID 88985577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).