N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C6H5ClF3N3S — CID 114448583

IUPACN-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(Cl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H5ClF3N3S/c1-3(7)2-11-5-13-12-4(14-5)6(8,9)10/h1-2H2,(H,11,13)
InChIKeyYJYKMCBHLPQNEG-UHFFFAOYSA-N
MW243.64 g/mol
LogP2.72
Rot. Bonds3

About N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448583) has the molecular formula C6H5ClF3N3S and a molecular weight of 243.64 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448583
Molecular FormulaC6H5ClF3N3S
Molecular Weight243.64 g/mol
Exact Mass242.98
IUPAC NameN-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(Cl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H5ClF3N3S/c1-3(7)2-11-5-13-12-4(14-5)6(8,9)10/h1-2H2,(H,11,13)
InChIKeyYJYKMCBHLPQNEG-UHFFFAOYSA-N
XLogP2.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448583) is N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C=C(Cl)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YJYKMCBHLPQNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N3S/c1-3(7)2-11-5-13-12-4(14-5)6(8,9)10/h1-2H2,(H,11,13).
What are the key properties of N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 243.64 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).