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

C7H8F3N3S — CID 114449762

IUPACN-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8F3N3S/c1-2-3-4-11-6-13-12-5(14-6)7(8,9)10/h2H,1,3-4H2,(H,11,13)
InChIKeyKTEYFTPMZGMBHS-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.54
Rot. Bonds4

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

N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449762) has the molecular formula C7H8F3N3S and a molecular weight of 223.22 g/mol. Its IUPAC name is N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449762
Molecular FormulaC7H8F3N3S
Molecular Weight223.22 g/mol
Exact Mass223.04
IUPAC NameN-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8F3N3S/c1-2-3-4-11-6-13-12-5(14-6)7(8,9)10/h2H,1,3-4H2,(H,11,13)
InChIKeyKTEYFTPMZGMBHS-UHFFFAOYSA-N
XLogP2.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 407391
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 20567422
N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545013
N-butyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545056
5-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-thiadiazol-2-amine
CID 65209670
N-(3-methylbut-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 103525278
N-(2-prop-2-enylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924085
N-[(E)-pent-3-enyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448565
N-cyclohex-3-en-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448591
5-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)-1,3,4-thiadiazol-2-amine
CID 114448667
N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448729
N-cyclopent-3-en-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448746

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449762) is N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C=CCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KTEYFTPMZGMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3S/c1-2-3-4-11-6-13-12-5(14-6)7(8,9)10/h2H,1,3-4H2,(H,11,13).
What are the key properties of N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 223.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).