(5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone

C11H12FN3OS — CID 4507955

IUPAC(5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)SC(N)=NN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3OS/c1-11(2)15(14-10(13)17-11)9(16)7-3-5-8(12)6-4-7/h3-6H,1-2H3,(H2,13,14)
InChIKeyDYNSMMRLXXMDBI-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.98
Rot. Bonds1

About (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone

(5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone (PubChem CID 4507955) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone
PubChem CID4507955
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name(5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)SC(N)=NN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3OS/c1-11(2)15(14-10(13)17-11)9(16)7-3-5-8(12)6-4-7/h3-6H,1-2H3,(H2,13,14)
InChIKeyDYNSMMRLXXMDBI-UHFFFAOYSA-N
XLogP1.98
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone (CID 4507955) is (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone is CC1(C)SC(N)=NN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is DYNSMMRLXXMDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-11(2)15(14-10(13)17-11)9(16)7-3-5-8(12)6-4-7/h3-6H,1-2H3,(H2,13,14).
What are the key properties of (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone?
(5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 253.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 4507955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).