(4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate

C9H11FN2S — CID 123567967

IUPAC(4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate
SMILES[H]/N=C(\C)SC(=C)/C(=N/[H])C(F)=CC=C
InChIInChI=1S/C9H11FN2S/c1-4-5-8(10)9(12)6(2)13-7(3)11/h4-5,11-12H,1-2H2,3H3/b8-5?,11-7+,12-9-
InChIKeyXZGOENCSDXJPJO-SSCULADOSA-N
MW198.27 g/mol
LogP3.29
Rot. Bonds4

About (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate

(4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate (PubChem CID 123567967) has the molecular formula C9H11FN2S and a molecular weight of 198.27 g/mol. Its IUPAC name is (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate.

Molecular Properties

Compound Name(4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate
PubChem CID123567967
Molecular FormulaC9H11FN2S
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name(4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate
SMILES[H]/N=C(\C)SC(=C)/C(=N/[H])C(F)=CC=C
InChIInChI=1S/C9H11FN2S/c1-4-5-8(10)9(12)6(2)13-7(3)11/h4-5,11-12H,1-2H2,3H3/b8-5?,11-7+,12-9-
InChIKeyXZGOENCSDXJPJO-SSCULADOSA-N
XLogP3.29
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
CID 88578737
(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
CID 91374063
(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine
CID 123670132
2-Methylsulfanylcyclohepta-2,4,6-trien-1-imine
CID 85565681

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate?
The IUPAC name of (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate (CID 123567967) is (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate.
What is the SMILES notation for (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate?
The canonical SMILES for (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate is [H]/N=C(\C)SC(=C)/C(=N/[H])C(F)=CC=C.
What is the InChIKey of (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate?
The InChIKey is XZGOENCSDXJPJO-SSCULADOSA-N. The full InChI is InChI=1S/C9H11FN2S/c1-4-5-8(10)9(12)6(2)13-7(3)11/h4-5,11-12H,1-2H2,3H3/b8-5?,11-7+,12-9-.
What are the key properties of (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate?
(4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate has a molecular weight of 198.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate is sourced from PubChem (CID 123567967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).