5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C12H14FN3S — CID 6490993

IUPAC5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C12H14FN3S/c1-8(2)7-14-12-16-15-11(17-12)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,14,16)
InChIKeyIKXOXABRPYEFJP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.41
Rot. Bonds4

About 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 6490993) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID6490993
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C12H14FN3S/c1-8(2)7-14-12-16-15-11(17-12)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,14,16)
InChIKeyIKXOXABRPYEFJP-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 6490993) is 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)CNc1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IKXOXABRPYEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-8(2)7-14-12-16-15-11(17-12)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,14,16).
What are the key properties of 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 251.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 6490993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).