4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine

C11H17F3N4S2 — CID 103364106

IUPAC4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H17F3N4S2/c1-19-8-9(15)17-20-10(8)16-4-7-2-3-18(5-7)6-11(12,13)14/h7,16H,2-6H2,1H3,(H2,15,17)
InChIKeyMLYLUMCXQFUZNA-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.74
Rot. Bonds5

About 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine

4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103364106) has the molecular formula C11H17F3N4S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
PubChem CID103364106
Molecular FormulaC11H17F3N4S2
Molecular Weight326.41 g/mol
Exact Mass326.08
IUPAC Name4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H17F3N4S2/c1-19-8-9(15)17-20-10(8)16-4-7-2-3-18(5-7)6-11(12,13)14/h7,16H,2-6H2,1H3,(H2,15,17)
InChIKeyMLYLUMCXQFUZNA-UHFFFAOYSA-N
XLogP2.74
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine (CID 103364106) is 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is MLYLUMCXQFUZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S2/c1-19-8-9(15)17-20-10(8)16-4-7-2-3-18(5-7)6-11(12,13)14/h7,16H,2-6H2,1H3,(H2,15,17).
What are the key properties of 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine?
4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 326.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).