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

C12H14FN3OS — CID 80614546

IUPACN-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cc(C)ccc2F)s1
InChIInChI=1S/C12H14FN3OS/c1-3-14-12-16-15-11(18-12)7-17-10-6-8(2)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyPJDJINAORWNIHH-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.00
Rot. Bonds5

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

N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80614546) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80614546
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC NameN-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cc(C)ccc2F)s1
InChIInChI=1S/C12H14FN3OS/c1-3-14-12-16-15-11(18-12)7-17-10-6-8(2)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyPJDJINAORWNIHH-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80614546) is N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2cc(C)ccc2F)s1.
What is the InChIKey of N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PJDJINAORWNIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-3-14-12-16-15-11(18-12)7-17-10-6-8(2)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,14,16).
What are the key properties of N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 267.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(2-fluoro-5-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).