5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C12H15FN4S2 — CID 55240190

IUPAC5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1cc(F)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H15FN4S2/c1-14-7-8-6-9(13)4-5-10(8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3
InChIKeyRAQYBPCMFVSWDV-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.61
Rot. Bonds5

About 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 55240190) has the molecular formula C12H15FN4S2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID55240190
Molecular FormulaC12H15FN4S2
Molecular Weight298.41 g/mol
Exact Mass298.07
IUPAC Name5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1cc(F)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H15FN4S2/c1-14-7-8-6-9(13)4-5-10(8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3
InChIKeyRAQYBPCMFVSWDV-UHFFFAOYSA-N
XLogP2.61
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 55240190) is 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CNCc1cc(F)ccc1Sc1nnc(N(C)C)s1.
What is the InChIKey of 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RAQYBPCMFVSWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S2/c1-14-7-8-6-9(13)4-5-10(8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3.
What are the key properties of 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 298.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55240190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).