2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C8H12F3N3S3 — CID 113298827

IUPAC2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCSc1nnc(SC(C)CNCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3S3/c1-5(3-12-4-8(9,10)11)16-7-14-13-6(15-2)17-7/h5,12H,3-4H2,1-2H3
InChIKeyKHTWOVWOZNENBU-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.89
Rot. Bonds6

About 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 113298827) has the molecular formula C8H12F3N3S3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID113298827
Molecular FormulaC8H12F3N3S3
Molecular Weight303.40 g/mol
Exact Mass303.01
IUPAC Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCSc1nnc(SC(C)CNCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3S3/c1-5(3-12-4-8(9,10)11)16-7-14-13-6(15-2)17-7/h5,12H,3-4H2,1-2H3
InChIKeyKHTWOVWOZNENBU-UHFFFAOYSA-N
XLogP2.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine with MolForge

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Related Compounds

2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62576233
2,2,2-trifluoro-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]ethanamine
CID 62576645
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62577225
3,3,3-Trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 115382859
2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
CID 115383699
N-propyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-amine
CID 62576640
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 115383287
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-2-amine
CID 115383293
N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 115383294
N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 115383297
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 115383300

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 113298827) is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CSc1nnc(SC(C)CNCC(F)(F)F)s1.
What is the InChIKey of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is KHTWOVWOZNENBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S3/c1-5(3-12-4-8(9,10)11)16-7-14-13-6(15-2)17-7/h5,12H,3-4H2,1-2H3.
What are the key properties of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 303.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 113298827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).