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

C10H14F3N3O3S2 — CID 103349230

IUPAC4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCCOCC(F)(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C10H14F3N3O3S2/c11-10(12,13)5-19-4-3-15-9-7(8(14)16-20-9)21(17,18)6-1-2-6/h6,15H,1-5H2,(H2,14,16)
InChIKeyXHHZHTPBRBUOBV-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.65
Rot. Bonds7

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

4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 103349230) has the molecular formula C10H14F3N3O3S2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID103349230
Molecular FormulaC10H14F3N3O3S2
Molecular Weight345.37 g/mol
Exact Mass345.04
IUPAC Name4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCCOCC(F)(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C10H14F3N3O3S2/c11-10(12,13)5-19-4-3-15-9-7(8(14)16-20-9)21(17,18)6-1-2-6/h6,15H,1-5H2,(H2,14,16)
InChIKeyXHHZHTPBRBUOBV-UHFFFAOYSA-N
XLogP1.65
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (CID 103349230) is 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is Nc1nsc(NCCOCC(F)(F)F)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is XHHZHTPBRBUOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3S2/c11-10(12,13)5-19-4-3-15-9-7(8(14)16-20-9)21(17,18)6-1-2-6/h6,15H,1-5H2,(H2,14,16).
What are the key properties of 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 345.37 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103349230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).