5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine

C12H14FN3S — CID 103865662

IUPAC5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2ccc(F)c(C)c2)s1
InChIInChI=1S/C12H14FN3S/c1-3-11-15-16-12(17-11)14-7-9-4-5-10(13)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyUIGNUJDPFLHDGK-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.16
Rot. Bonds4

About 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine

5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103865662) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID103865662
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2ccc(F)c(C)c2)s1
InChIInChI=1S/C12H14FN3S/c1-3-11-15-16-12(17-11)14-7-9-4-5-10(13)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyUIGNUJDPFLHDGK-UHFFFAOYSA-N
XLogP3.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 103865662) is 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine is CCc1nnc(NCc2ccc(F)c(C)c2)s1.
What is the InChIKey of 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UIGNUJDPFLHDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-3-11-15-16-12(17-11)14-7-9-4-5-10(13)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 251.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103865662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).