5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide

C11H16F3N3O2S2 — CID 163224989

IUPAC5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide
SMILESCC(C)(C)[S@](=O)NCc1cc(/C(N)=N/O)c(C(F)(F)F)s1
InChIInChI=1S/C11H16F3N3O2S2/c1-10(2,3)21(19)16-5-6-4-7(9(15)17-18)8(20-6)11(12,13)14/h4,16,18H,5H2,1-3H3,(H2,15,17)/t21-/m0/s1
InChIKeyJVKLYGVJXNZZTO-NRFANRHFSA-N
MW343.40 g/mol
LogP2.41
Rot. Bonds4

About 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide

5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide (PubChem CID 163224989) has the molecular formula C11H16F3N3O2S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide.

Molecular Properties

Compound Name5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide
PubChem CID163224989
Molecular FormulaC11H16F3N3O2S2
Molecular Weight343.40 g/mol
Exact Mass343.06
IUPAC Name5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide
SMILESCC(C)(C)[S@](=O)NCc1cc(/C(N)=N/O)c(C(F)(F)F)s1
InChIInChI=1S/C11H16F3N3O2S2/c1-10(2,3)21(19)16-5-6-4-7(9(15)17-18)8(20-6)11(12,13)14/h4,16,18H,5H2,1-3H3,(H2,15,17)/t21-/m0/s1
InChIKeyJVKLYGVJXNZZTO-NRFANRHFSA-N
XLogP2.41
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide?
The IUPAC name of 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide (CID 163224989) is 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide.
What is the SMILES notation for 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide?
The canonical SMILES for 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide is CC(C)(C)[S@](=O)NCc1cc(/C(N)=N/O)c(C(F)(F)F)s1.
What is the InChIKey of 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide?
The InChIKey is JVKLYGVJXNZZTO-NRFANRHFSA-N. The full InChI is InChI=1S/C11H16F3N3O2S2/c1-10(2,3)21(19)16-5-6-4-7(9(15)17-18)8(20-6)11(12,13)14/h4,16,18H,5H2,1-3H3,(H2,15,17)/t21-/m0/s1.
What are the key properties of 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide?
5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide has a molecular weight of 343.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide is sourced from PubChem (CID 163224989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).