2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C12H12F3N3S2 — CID 107524855

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCc1nnc(SCC(N)c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H12F3N3S2/c1-7-17-18-11(20-7)19-6-10(16)8-2-4-9(5-3-8)12(13,14)15/h2-5,10H,6,16H2,1H3
InChIKeyGOFHNKBEBVLUBM-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.66
Rot. Bonds4

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 107524855) has the molecular formula C12H12F3N3S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID107524855
Molecular FormulaC12H12F3N3S2
Molecular Weight319.38 g/mol
Exact Mass319.04
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCc1nnc(SCC(N)c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H12F3N3S2/c1-7-17-18-11(20-7)19-6-10(16)8-2-4-9(5-3-8)12(13,14)15/h2-5,10H,6,16H2,1H3
InChIKeyGOFHNKBEBVLUBM-UHFFFAOYSA-N
XLogP3.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 107524859
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
CID 63772082
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propoxyphenyl)ethanamine
CID 64650253
(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 94603340
(1R)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 94603339
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107524443
2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 65132708
1-(2-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 64647920
1-(1-benzofuran-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 64650657
2-(4-chlorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66144558
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133
(2S)-2-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 70428933

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 107524855) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is Cc1nnc(SCC(N)c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is GOFHNKBEBVLUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S2/c1-7-17-18-11(20-7)19-6-10(16)8-2-4-9(5-3-8)12(13,14)15/h2-5,10H,6,16H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 319.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 107524855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).