[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea

C9H10F6N2S — CID 118669997

IUPAC[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea
SMILESC/C(=C\C(=C/CC(F)(F)F)NC(N)=S)C(F)(F)F
InChIInChI=1S/C9H10F6N2S/c1-5(9(13,14)15)4-6(17-7(16)18)2-3-8(10,11)12/h2,4H,3H2,1H3,(H3,16,17,18)/b5-4+,6-2+
InChIKeyXCXLIOJSUIQUEI-JYZMYEGWSA-N
MW292.25 g/mol
LogP3.16
Rot. Bonds3

About [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea

[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea (PubChem CID 118669997) has the molecular formula C9H10F6N2S and a molecular weight of 292.25 g/mol. Its IUPAC name is [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea.

Molecular Properties

Compound Name[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea
PubChem CID118669997
Molecular FormulaC9H10F6N2S
Molecular Weight292.25 g/mol
Exact Mass292.05
IUPAC Name[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea
SMILESC/C(=C\C(=C/CC(F)(F)F)NC(N)=S)C(F)(F)F
InChIInChI=1S/C9H10F6N2S/c1-5(9(13,14)15)4-6(17-7(16)18)2-3-8(10,11)12/h2,4H,3H2,1H3,(H3,16,17,18)/b5-4+,6-2+
InChIKeyXCXLIOJSUIQUEI-JYZMYEGWSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea?
The IUPAC name of [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea (CID 118669997) is [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea.
What is the SMILES notation for [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea?
The canonical SMILES for [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea is C/C(=C\C(=C/CC(F)(F)F)NC(N)=S)C(F)(F)F.
What is the InChIKey of [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea?
The InChIKey is XCXLIOJSUIQUEI-JYZMYEGWSA-N. The full InChI is InChI=1S/C9H10F6N2S/c1-5(9(13,14)15)4-6(17-7(16)18)2-3-8(10,11)12/h2,4H,3H2,1H3,(H3,16,17,18)/b5-4+,6-2+.
What are the key properties of [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea?
[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea has a molecular weight of 292.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea is sourced from PubChem (CID 118669997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).