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

C12H15FN4S2 — CID 106533724

IUPAC5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1cc(F)cc(Sc2nnc(N(C)C)s2)c1
InChIInChI=1S/C12H15FN4S2/c1-14-7-8-4-9(13)6-10(5-8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3
InChIKeyBAFAAGURIAWLAT-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.61
Rot. Bonds5

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

5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 106533724) has the molecular formula C12H15FN4S2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID106533724
Molecular FormulaC12H15FN4S2
Molecular Weight298.41 g/mol
Exact Mass298.07
IUPAC Name5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1cc(F)cc(Sc2nnc(N(C)C)s2)c1
InChIInChI=1S/C12H15FN4S2/c1-14-7-8-4-9(13)6-10(5-8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3
InChIKeyBAFAAGURIAWLAT-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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Related Compounds

2-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 106533807
1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine
CID 106533694
5-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55240188
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
5-(4-aminophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737803
5-[2-(aminomethyl)-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738353
[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorophenyl]methanol
CID 63814008
5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55243373
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
(1S)-1-[5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-pyridinyl]ethanol
CID 83129114
N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 106533950
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-2-carboxylic acid
CID 63736937

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 106533724) is 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CNCc1cc(F)cc(Sc2nnc(N(C)C)s2)c1.
What is the InChIKey of 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BAFAAGURIAWLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S2/c1-14-7-8-4-9(13)6-10(5-8)18-12-16-15-11(19-12)17(2)3/h4-6,14H,7H2,1-3H3.
What are the key properties of 5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[3-fluoro-5-(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-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106533724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).