5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine

C8H11F2N3S — CID 130173044

IUPAC5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)=CCNc1nnc(C(F)F)s1
InChIInChI=1S/C8H11F2N3S/c1-5(2)3-4-11-8-13-12-7(14-8)6(9)10/h3,6H,4H2,1-2H3,(H,11,13)
InChIKeyQRAWVNHJNVJEIR-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.85
Rot. Bonds4

About 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine

5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine (PubChem CID 130173044) has the molecular formula C8H11F2N3S and a molecular weight of 219.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine
PubChem CID130173044
Molecular FormulaC8H11F2N3S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)=CCNc1nnc(C(F)F)s1
InChIInChI=1S/C8H11F2N3S/c1-5(2)3-4-11-8-13-12-7(14-8)6(9)10/h3,6H,4H2,1-2H3,(H,11,13)
InChIKeyQRAWVNHJNVJEIR-UHFFFAOYSA-N
XLogP2.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(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-but-3-en-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448729
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
(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine
CID 114449996
N-(2-methylprop-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114617573
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114694603
N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CID 130163461
5-(difluoromethyl)-N-(2-methylprop-2-enyl)-1,3,4-thiadiazol-2-amine
CID 130563500

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine (CID 130173044) is 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine is CC(C)=CCNc1nnc(C(F)F)s1.
What is the InChIKey of 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QRAWVNHJNVJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3S/c1-5(2)3-4-11-8-13-12-7(14-8)6(9)10/h3,6H,4H2,1-2H3,(H,11,13).
What are the key properties of 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine?
5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 219.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 130173044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).