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

C11H16F3N3O2S2 — CID 103349737

IUPAC4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCCCCC(F)(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C11H16F3N3O2S2/c12-11(13,14)5-1-2-6-16-10-8(9(15)17-20-10)21(18,19)7-3-4-7/h7,16H,1-6H2,(H2,15,17)
InChIKeyLVVSLDCBUMBRJH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.81
Rot. Bonds7

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

4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine (PubChem CID 103349737) has the molecular formula C11H16F3N3O2S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
PubChem CID103349737
Molecular FormulaC11H16F3N3O2S2
Molecular Weight343.40 g/mol
Exact Mass343.06
IUPAC Name4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCCCCC(F)(F)F)c1S(=O)(=O)C1CC1
InChIInChI=1S/C11H16F3N3O2S2/c12-11(13,14)5-1-2-6-16-10-8(9(15)17-20-10)21(18,19)7-3-4-7/h7,16H,1-6H2,(H2,15,17)
InChIKeyLVVSLDCBUMBRJH-UHFFFAOYSA-N
XLogP2.81
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine (CID 103349737) is 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine is Nc1nsc(NCCCCC(F)(F)F)c1S(=O)(=O)C1CC1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The InChIKey is LVVSLDCBUMBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S2/c12-11(13,14)5-1-2-6-16-10-8(9(15)17-20-10)21(18,19)7-3-4-7/h7,16H,1-6H2,(H2,15,17).
What are the key properties of 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine has a molecular weight of 343.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103349737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).