4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine

C10H16F3N3O2S2 — CID 103360692

IUPAC4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H16F3N3O2S2/c1-4-20(17,18)7-8(14)15-19-9(7)16(6(2)3)5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15)
InChIKeyVORUKSRBKRRMBA-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.30
Rot. Bonds5

About 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine (PubChem CID 103360692) has the molecular formula C10H16F3N3O2S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
PubChem CID103360692
Molecular FormulaC10H16F3N3O2S2
Molecular Weight331.39 g/mol
Exact Mass331.06
IUPAC Name4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H16F3N3O2S2/c1-4-20(17,18)7-8(14)15-19-9(7)16(6(2)3)5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15)
InChIKeyVORUKSRBKRRMBA-UHFFFAOYSA-N
XLogP2.30
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine (CID 103360692) is 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1N(CC(F)(F)F)C(C)C.
What is the InChIKey of 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
The InChIKey is VORUKSRBKRRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2S2/c1-4-20(17,18)7-8(14)15-19-9(7)16(6(2)3)5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15).
What are the key properties of 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine has a molecular weight of 331.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103360692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).