4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine

C11H13FN4S — CID 55046421

IUPAC4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine
SMILESCNc1snnc1CN(C)c1cccc(F)c1
InChIInChI=1S/C11H13FN4S/c1-13-11-10(14-15-17-11)7-16(2)9-5-3-4-8(12)6-9/h3-6,13H,7H2,1-2H3
InChIKeyIBRANMMDWHYMTR-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.36
Rot. Bonds4

About 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine

4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine (PubChem CID 55046421) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine
PubChem CID55046421
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine
SMILESCNc1snnc1CN(C)c1cccc(F)c1
InChIInChI=1S/C11H13FN4S/c1-13-11-10(14-15-17-11)7-16(2)9-5-3-4-8(12)6-9/h3-6,13H,7H2,1-2H3
InChIKeyIBRANMMDWHYMTR-UHFFFAOYSA-N
XLogP2.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine?
The IUPAC name of 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine (CID 55046421) is 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine.
What is the SMILES notation for 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine?
The canonical SMILES for 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine is CNc1snnc1CN(C)c1cccc(F)c1.
What is the InChIKey of 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine?
The InChIKey is IBRANMMDWHYMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-13-11-10(14-15-17-11)7-16(2)9-5-3-4-8(12)6-9/h3-6,13H,7H2,1-2H3.
What are the key properties of 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine?
4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine has a molecular weight of 252.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-N-methylanilino)methyl]-N-methylthiadiazol-5-amine is sourced from PubChem (CID 55046421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).