4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine

C9H11F4N3O2S2 — CID 106296481

IUPAC4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCC(F)(F)C(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C9H11F4N3O2S2/c10-8(11)9(12,13)3-15-7-5(6(14)16-19-7)20(17,18)4-1-2-4/h4,8,15H,1-3H2,(H2,14,16)
InChIKeyLGSMTYIBELCGIW-UHFFFAOYSA-N
MW333.33 g/mol
LogP1.97
Rot. Bonds6

About 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine

4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine (PubChem CID 106296481) has the molecular formula C9H11F4N3O2S2 and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine
PubChem CID106296481
Molecular FormulaC9H11F4N3O2S2
Molecular Weight333.33 g/mol
Exact Mass333.02
IUPAC Name4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCC(F)(F)C(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C9H11F4N3O2S2/c10-8(11)9(12,13)3-15-7-5(6(14)16-19-7)20(17,18)4-1-2-4/h4,8,15H,1-3H2,(H2,14,16)
InChIKeyLGSMTYIBELCGIW-UHFFFAOYSA-N
XLogP1.97
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine (CID 106296481) is 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine is Nc1nsc(NCC(F)(F)C(F)F)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine?
The InChIKey is LGSMTYIBELCGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O2S2/c10-8(11)9(12,13)3-15-7-5(6(14)16-19-7)20(17,18)4-1-2-4/h4,8,15H,1-3H2,(H2,14,16).
What are the key properties of 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine has a molecular weight of 333.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-(2,2,3,3-tetrafluoropropyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).