5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C12H15FN4S2 — CID 55241054

IUPAC5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(SCc2ccc(F)cc2CN)s1
InChIInChI=1S/C12H15FN4S2/c1-17(2)11-15-16-12(19-11)18-7-8-3-4-10(13)5-9(8)6-14/h3-5H,6-7,14H2,1-2H3
InChIKeyRNYJNBTUSQYLQQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.49
Rot. Bonds5

About 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 55241054) has the molecular formula C12H15FN4S2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID55241054
Molecular FormulaC12H15FN4S2
Molecular Weight298.41 g/mol
Exact Mass298.07
IUPAC Name5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(SCc2ccc(F)cc2CN)s1
InChIInChI=1S/C12H15FN4S2/c1-17(2)11-15-16-12(19-11)18-7-8-3-4-10(13)5-9(8)6-14/h3-5H,6-7,14H2,1-2H3
InChIKeyRNYJNBTUSQYLQQ-UHFFFAOYSA-N
XLogP2.49
TPSA55.04 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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 55241054) is 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(SCc2ccc(F)cc2CN)s1.
What is the InChIKey of 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RNYJNBTUSQYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S2/c1-17(2)11-15-16-12(19-11)18-7-8-3-4-10(13)5-9(8)6-14/h3-5H,6-7,14H2,1-2H3.
What are the key properties of 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 298.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(aminomethyl)-4-fluorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55241054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).