[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea

C9H11F3N2S — CID 89167186

IUPAC[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea
SMILESC=C/C=C\C(=C/CNC(N)=S)C(F)(F)F
InChIInChI=1S/C9H11F3N2S/c1-2-3-4-7(9(10,11)12)5-6-14-8(13)15/h2-5H,1,6H2,(H3,13,14,15)/b4-3-,7-5+
InChIKeyBGPSEISRWNHCTL-QVXLNCAUSA-N
MW236.26 g/mol
LogP2.05
Rot. Bonds4

About [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea

[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea (PubChem CID 89167186) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea.

Molecular Properties

Compound Name[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea
PubChem CID89167186
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea
SMILESC=C/C=C\C(=C/CNC(N)=S)C(F)(F)F
InChIInChI=1S/C9H11F3N2S/c1-2-3-4-7(9(10,11)12)5-6-14-8(13)15/h2-5H,1,6H2,(H3,13,14,15)/b4-3-,7-5+
InChIKeyBGPSEISRWNHCTL-QVXLNCAUSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.05
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,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea?
The IUPAC name of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea (CID 89167186) is [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea.
What is the SMILES notation for [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea?
The canonical SMILES for [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea is C=C/C=C\C(=C/CNC(N)=S)C(F)(F)F.
What is the InChIKey of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea?
The InChIKey is BGPSEISRWNHCTL-QVXLNCAUSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-2-3-4-7(9(10,11)12)5-6-14-8(13)15/h2-5H,1,6H2,(H3,13,14,15)/b4-3-,7-5+.
What are the key properties of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea?
[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea has a molecular weight of 236.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea is sourced from PubChem (CID 89167186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).