5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C11H11F3N4S2 — CID 63739051

IUPAC5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2ccc(N)cc2C(F)(F)F)s1
InChIInChI=1S/C11H11F3N4S2/c1-18(2)9-16-17-10(20-9)19-8-4-3-6(15)5-7(8)11(12,13)14/h3-5H,15H2,1-2H3
InChIKeyUJDXTKPOYLWZMV-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.36
Rot. Bonds3

About 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63739051) has the molecular formula C11H11F3N4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63739051
Molecular FormulaC11H11F3N4S2
Molecular Weight320.37 g/mol
Exact Mass320.04
IUPAC Name5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2ccc(N)cc2C(F)(F)F)s1
InChIInChI=1S/C11H11F3N4S2/c1-18(2)9-16-17-10(20-9)19-8-4-3-6(15)5-7(8)11(12,13)14/h3-5H,15H2,1-2H3
InChIKeyUJDXTKPOYLWZMV-UHFFFAOYSA-N
XLogP3.36
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63739051) is 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(Sc2ccc(N)cc2C(F)(F)F)s1.
What is the InChIKey of 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is UJDXTKPOYLWZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S2/c1-18(2)9-16-17-10(20-9)19-8-4-3-6(15)5-7(8)11(12,13)14/h3-5H,15H2,1-2H3.
What are the key properties of 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 320.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63739051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).