[1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide

C11H12F3N3OS — CID 163894243

IUPAC[1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCC1C1=CC=C(C(F)(F)F)NC1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)10-4-3-8(6-16-10)9-2-1-5-19(9,18)17-7-15/h3-4,9,16H,1-2,5-6H2
InChIKeyQEEWAMJIRWRICS-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.07
Rot. Bonds1

About [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide

[1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide (PubChem CID 163894243) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide.

Molecular Properties

Compound Name[1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide
PubChem CID163894243
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name[1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCC1C1=CC=C(C(F)(F)F)NC1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)10-4-3-8(6-16-10)9-2-1-5-19(9,18)17-7-15/h3-4,9,16H,1-2,5-6H2
InChIKeyQEEWAMJIRWRICS-UHFFFAOYSA-N
XLogP2.07
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(Thiolan-2-yl)-6-(trifluoromethyl)-1,2-dihydropyridine
CID 162553950
[1-Oxo-2-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]thiolan-1-ylidene]cyanamide
CID 164048572

Frequently Asked Questions

What is the IUPAC name of [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide?
The IUPAC name of [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide (CID 163894243) is [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide.
What is the SMILES notation for [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide?
The canonical SMILES for [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide is N#CN=S1(=O)CCCC1C1=CC=C(C(F)(F)F)NC1.
What is the InChIKey of [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide?
The InChIKey is QEEWAMJIRWRICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)10-4-3-8(6-16-10)9-2-1-5-19(9,18)17-7-15/h3-4,9,16H,1-2,5-6H2.
What are the key properties of [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide?
[1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide has a molecular weight of 291.30 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-2-[6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]thiolan-1-ylidene]cyanamide is sourced from PubChem (CID 163894243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).