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

C11H11F2N3O2S — CID 86234261

IUPAC5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(C(F)F)s2)cc1OC
InChIInChI=1S/C11H11F2N3O2S/c1-17-7-4-3-6(5-8(7)18-2)14-11-16-15-10(19-11)9(12)13/h3-5,9H,1-2H3,(H,14,16)
InChIKeyURDWXLIGSZOHAS-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.24
Rot. Bonds5

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

5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 86234261) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID86234261
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(C(F)F)s2)cc1OC
InChIInChI=1S/C11H11F2N3O2S/c1-17-7-4-3-6(5-8(7)18-2)14-11-16-15-10(19-11)9(12)13/h3-5,9H,1-2H3,(H,14,16)
InChIKeyURDWXLIGSZOHAS-UHFFFAOYSA-N
XLogP3.24
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 86234261) is 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(C(F)F)s2)cc1OC.
What is the InChIKey of 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is URDWXLIGSZOHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c1-17-7-4-3-6(5-8(7)18-2)14-11-16-15-10(19-11)9(12)13/h3-5,9H,1-2H3,(H,14,16).
What are the key properties of 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 287.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86234261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).