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

C7H8F3N3S — CID 114448729

IUPACN-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=CC(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8F3N3S/c1-3-4(2)11-6-13-12-5(14-6)7(8,9)10/h3-4H,1H2,2H3,(H,11,13)
InChIKeyLSSGEVRBESSVTD-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.54
Rot. Bonds3

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

N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448729) has the molecular formula C7H8F3N3S and a molecular weight of 223.22 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448729
Molecular FormulaC7H8F3N3S
Molecular Weight223.22 g/mol
Exact Mass223.04
IUPAC NameN-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=CC(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8F3N3S/c1-3-4(2)11-6-13-12-5(14-6)7(8,9)10/h3-4H,1H2,2H3,(H,11,13)
InChIKeyLSSGEVRBESSVTD-UHFFFAOYSA-N
XLogP2.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 407391
N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 82105764
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-(1,1-difluoropropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648391
N-butan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448013
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
N-cyclopent-3-en-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448746
N-prop-2-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449677
N-but-3-enyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449762
N-pent-4-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449764

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448729) is N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C=CC(C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LSSGEVRBESSVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3S/c1-3-4(2)11-6-13-12-5(14-6)7(8,9)10/h3-4H,1H2,2H3,(H,11,13).
What are the key properties of N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 223.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).