(E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione

C11H17NS — CID 134526714

IUPAC(E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione
SMILESC/C=C(N=C(C)C)\C(=C/C)C(C)=S
InChIInChI=1S/C11H17NS/c1-6-10(9(5)13)11(7-2)12-8(3)4/h6-7H,1-5H3/b10-6-,11-7+
InChIKeyAAGOBWKVRQMUFW-NAKBGQTNSA-N
MW195.33 g/mol
LogP3.71
Rot. Bonds3

About (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione

(E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione (PubChem CID 134526714) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione.

Molecular Properties

Compound Name(E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione
PubChem CID134526714
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione
SMILESC/C=C(N=C(C)C)\C(=C/C)C(C)=S
InChIInChI=1S/C11H17NS/c1-6-10(9(5)13)11(7-2)12-8(3)4/h6-7H,1-5H3/b10-6-,11-7+
InChIKeyAAGOBWKVRQMUFW-NAKBGQTNSA-N
XLogP3.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.71
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': 'Michael_acceptor_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 (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione?
The IUPAC name of (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione (CID 134526714) is (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione.
What is the SMILES notation for (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione?
The canonical SMILES for (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione is C/C=C(N=C(C)C)\C(=C/C)C(C)=S.
What is the InChIKey of (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione?
The InChIKey is AAGOBWKVRQMUFW-NAKBGQTNSA-N. The full InChI is InChI=1S/C11H17NS/c1-6-10(9(5)13)11(7-2)12-8(3)4/h6-7H,1-5H3/b10-6-,11-7+.
What are the key properties of (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione?
(E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione has a molecular weight of 195.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-ethylidene-4-(propan-2-ylideneamino)hex-4-ene-2-thione is sourced from PubChem (CID 134526714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).