2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide

C10H13F3N2S — CID 144523390

IUPAC2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide
SMILESC=C(/C(=C\C=C/C)NCC(N)=S)C(F)(F)F
InChIInChI=1S/C10H13F3N2S/c1-3-4-5-8(15-6-9(14)16)7(2)10(11,12)13/h3-5,15H,2,6H2,1H3,(H2,14,16)/b4-3-,8-5+
InChIKeyFQNBSMPMUYLDNJ-HMRFFJRGSA-N
MW250.29 g/mol
LogP2.44
Rot. Bonds5

About 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide

2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide (PubChem CID 144523390) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide
PubChem CID144523390
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide
SMILESC=C(/C(=C\C=C/C)NCC(N)=S)C(F)(F)F
InChIInChI=1S/C10H13F3N2S/c1-3-4-5-8(15-6-9(14)16)7(2)10(11,12)13/h3-5,15H,2,6H2,1H3,(H2,14,16)/b4-3-,8-5+
InChIKeyFQNBSMPMUYLDNJ-HMRFFJRGSA-N
XLogP2.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide?
The IUPAC name of 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide (CID 144523390) is 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide.
What is the SMILES notation for 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide?
The canonical SMILES for 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide is C=C(/C(=C\C=C/C)NCC(N)=S)C(F)(F)F.
What is the InChIKey of 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide?
The InChIKey is FQNBSMPMUYLDNJ-HMRFFJRGSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-3-4-5-8(15-6-9(14)16)7(2)10(11,12)13/h3-5,15H,2,6H2,1H3,(H2,14,16)/b4-3-,8-5+.
What are the key properties of 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide?
2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide has a molecular weight of 250.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide is sourced from PubChem (CID 144523390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).