1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C12H13F2N3S — CID 82818224

IUPAC1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C12H13F2N3S/c1-6-4-5-8(13)9(10(6)14)12-17-16-11(18-12)7(2)15-3/h4-5,7,15H,1-3H3
InChIKeyXXPNHTUENLMBEX-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.07
Rot. Bonds3

About 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 82818224) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID82818224
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C12H13F2N3S/c1-6-4-5-8(13)9(10(6)14)12-17-16-11(18-12)7(2)15-3/h4-5,7,15H,1-3H3
InChIKeyXXPNHTUENLMBEX-UHFFFAOYSA-N
XLogP3.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 82818224) is 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2c(F)ccc(C)c2F)s1.
What is the InChIKey of 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is XXPNHTUENLMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-6-4-5-8(13)9(10(6)14)12-17-16-11(18-12)7(2)15-3/h4-5,7,15H,1-3H3.
What are the key properties of 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 269.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 82818224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).