5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide

C6H5F2N5OS — CID 54310749

IUPAC5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
SMILESN#CC(=NOCC(F)F)c1nsc(N)n1
InChIInChI=1S/C6H5F2N5OS/c7-4(8)2-14-12-3(1-9)5-11-6(10)15-13-5/h4H,2H2,(H2,10,11,13)
InChIKeySKRVVJIGVBNSMB-UHFFFAOYSA-N
MW233.20 g/mol
LogP0.63
Rot. Bonds4

About 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide

5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide (PubChem CID 54310749) has the molecular formula C6H5F2N5OS and a molecular weight of 233.20 g/mol. Its IUPAC name is 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide.

Molecular Properties

Compound Name5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
PubChem CID54310749
Molecular FormulaC6H5F2N5OS
Molecular Weight233.20 g/mol
Exact Mass233.02
IUPAC Name5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
SMILESN#CC(=NOCC(F)F)c1nsc(N)n1
InChIInChI=1S/C6H5F2N5OS/c7-4(8)2-14-12-3(1-9)5-11-6(10)15-13-5/h4H,2H2,(H2,10,11,13)
InChIKeySKRVVJIGVBNSMB-UHFFFAOYSA-N
XLogP0.63
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-amino-N-(fluoromethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 14620477
(3E)-5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 21746233
5-amino-N-(fluoromethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 54358293
(3Z)-5-amino-N-(fluoromethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 88147021
3-[(E)-N-(fluoromethoxy)-C-methylcarbonimidoyl]-1,2,4-thiadiazol-5-amine
CID 88903048
3-[N-(fluoromethoxy)-C-methylcarbonimidoyl]-1,2,4-thiadiazol-5-amine
CID 123735296
(3E)-5-amino-N-ethoxy-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 13069122
(3E)-5-amino-N-methoxy-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 13069152
(3Z)-5-amino-N-methoxy-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 13069153
5-amino-N-ethoxy-1,2,4-thiadiazole-3-carboximidoyl cyanide
CID 54079871
5-Amino-1,2,4-thiadiazol-3-yl-2-methoxyiminoacetonitrile
CID 54247250
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,2,4-thiadiazol-5-amine
CID 89309070

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide?
The IUPAC name of 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide (CID 54310749) is 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide.
What is the SMILES notation for 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide?
The canonical SMILES for 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide is N#CC(=NOCC(F)F)c1nsc(N)n1.
What is the InChIKey of 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide?
The InChIKey is SKRVVJIGVBNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N5OS/c7-4(8)2-14-12-3(1-9)5-11-6(10)15-13-5/h4H,2H2,(H2,10,11,13).
What are the key properties of 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide?
5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide has a molecular weight of 233.20 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,2-difluoroethoxy)-1,2,4-thiadiazole-3-carboximidoyl cyanide is sourced from PubChem (CID 54310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).