6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide

C16H18N2O2S — CID 87886438

IUPAC6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide
SMILESCCC1CCc2c(sc3cc(/C(N)=N/O)ccc3c2=O)C1
InChIInChI=1S/C16H18N2O2S/c1-2-9-3-5-11-13(7-9)21-14-8-10(16(17)18-20)4-6-12(14)15(11)19/h4,6,8-9,20H,2-3,5,7H2,1H3,(H2,17,18)
InChIKeyLDOPRPICMUTVFV-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.87
Rot. Bonds2

About 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide

6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide (PubChem CID 87886438) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide.

Molecular Properties

Compound Name6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide
PubChem CID87886438
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide
SMILESCCC1CCc2c(sc3cc(/C(N)=N/O)ccc3c2=O)C1
InChIInChI=1S/C16H18N2O2S/c1-2-9-3-5-11-13(7-9)21-14-8-10(16(17)18-20)4-6-12(14)15(11)19/h4,6,8-9,20H,2-3,5,7H2,1H3,(H2,17,18)
InChIKeyLDOPRPICMUTVFV-UHFFFAOYSA-N
XLogP2.87
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
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 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide?
The IUPAC name of 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide (CID 87886438) is 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide.
What is the SMILES notation for 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide?
The canonical SMILES for 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide is CCC1CCc2c(sc3cc(/C(N)=N/O)ccc3c2=O)C1.
What is the InChIKey of 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide?
The InChIKey is LDOPRPICMUTVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-9-3-5-11-13(7-9)21-14-8-10(16(17)18-20)4-6-12(14)15(11)19/h4,6,8-9,20H,2-3,5,7H2,1H3,(H2,17,18).
What are the key properties of 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide?
6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide has a molecular weight of 302.40 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N'-hydroxy-9-oxo-5,6,7,8-tetrahydrothioxanthene-3-carboximidamide is sourced from PubChem (CID 87886438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).