4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine

C8H12F3N3O3S2 — CID 103380695

IUPAC4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C8H12F3N3O3S2/c1-19(15,16)5-6(12)14-18-7(5)13-2-3-17-4-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyDTDHTJHHHJAFCK-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.12
Rot. Bonds6

About 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine

4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 103380695) has the molecular formula C8H12F3N3O3S2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID103380695
Molecular FormulaC8H12F3N3O3S2
Molecular Weight319.33 g/mol
Exact Mass319.03
IUPAC Name4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C8H12F3N3O3S2/c1-19(15,16)5-6(12)14-18-7(5)13-2-3-17-4-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyDTDHTJHHHJAFCK-UHFFFAOYSA-N
XLogP1.12
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103349140
4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103349230
4-ethylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361143
3-amino-N,N-dimethyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-sulfonamide
CID 103361145
4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361152
4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103361714
3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide
CID 103361716
4-methyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103361718
4-propylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103361722
4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103363601
5-N-(2,2-difluoroethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103364761
4-ethylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
CID 103364945

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (CID 103380695) is 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is CS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is DTDHTJHHHJAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3S2/c1-19(15,16)5-6(12)14-18-7(5)13-2-3-17-4-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14).
What are the key properties of 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 319.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103380695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).