N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide

C16H18N2O2S — CID 87888270

IUPACN'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide
SMILESN/C(=N\O)c1ccc2c(=O)c3c(sc2c1)CCCCCC3
InChIInChI=1S/C16H18N2O2S/c17-16(18-20)10-7-8-12-14(9-10)21-13-6-4-2-1-3-5-11(13)15(12)19/h7-9,20H,1-6H2,(H2,17,18)
InChIKeyATMOKHPFOHEJFC-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.02
Rot. Bonds1

About N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide

N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide (PubChem CID 87888270) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide
PubChem CID87888270
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide
SMILESN/C(=N\O)c1ccc2c(=O)c3c(sc2c1)CCCCCC3
InChIInChI=1S/C16H18N2O2S/c17-16(18-20)10-7-8-12-14(9-10)21-13-6-4-2-1-3-5-11(13)15(12)19/h7-9,20H,1-6H2,(H2,17,18)
InChIKeyATMOKHPFOHEJFC-UHFFFAOYSA-N
XLogP3.02
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.02
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 N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide?
The IUPAC name of N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide (CID 87888270) is N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide?
The canonical SMILES for N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide is N/C(=N\O)c1ccc2c(=O)c3c(sc2c1)CCCCCC3.
What is the InChIKey of N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide?
The InChIKey is ATMOKHPFOHEJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-16(18-20)10-7-8-12-14(9-10)21-13-6-4-2-1-3-5-11(13)15(12)19/h7-9,20H,1-6H2,(H2,17,18).
What are the key properties of N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide?
N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide has a molecular weight of 302.40 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-12-oxo-6,7,8,9,10,11-hexahydrocycloocta[b]thiochromene-3-carboximidamide is sourced from PubChem (CID 87888270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).