5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C12H15FN4S2 — CID 55243373

IUPAC5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESC[C@H](N)c1cc(F)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H15FN4S2/c1-7(14)9-6-8(13)4-5-10(9)18-12-16-15-11(19-12)17(2)3/h4-7H,14H2,1-3H3/t7-/m0/s1
InChIKeyWYURISFPIVJQKR-ZETCQYMHSA-N
MW298.41 g/mol
LogP2.91
Rot. Bonds4

About 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 55243373) has the molecular formula C12H15FN4S2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID55243373
Molecular FormulaC12H15FN4S2
Molecular Weight298.41 g/mol
Exact Mass298.07
IUPAC Name5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESC[C@H](N)c1cc(F)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H15FN4S2/c1-7(14)9-6-8(13)4-5-10(9)18-12-16-15-11(19-12)17(2)3/h4-7H,14H2,1-3H3/t7-/m0/s1
InChIKeyWYURISFPIVJQKR-ZETCQYMHSA-N
XLogP2.91
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

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
(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 78938846
5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738712
(1S)-1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 113298870
5-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 107524213
5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82969162
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
CID 63814167
5-[[6-(1-aminoethyl)-3-pyridinyl]sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 83123666
1-[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 60877704
5-(2-amino-5-ethoxy-4-fluorophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737456

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 55243373) is 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is C[C@H](N)c1cc(F)ccc1Sc1nnc(N(C)C)s1.
What is the InChIKey of 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WYURISFPIVJQKR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15FN4S2/c1-7(14)9-6-8(13)4-5-10(9)18-12-16-15-11(19-12)17(2)3/h4-7H,14H2,1-3H3/t7-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 298.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55243373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).