N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide

C13H16N2O2S — CID 77021466

IUPACN-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide
SMILESCC(=NO)c1cccc(NC(=O)C2CCSC2)c1
InChIInChI=1S/C13H16N2O2S/c1-9(15-17)10-3-2-4-12(7-10)14-13(16)11-5-6-18-8-11/h2-4,7,11,17H,5-6,8H2,1H3,(H,14,16)
InChIKeyRAOSNBTZOFFWCF-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.58
Rot. Bonds3

About N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide

N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide (PubChem CID 77021466) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide
PubChem CID77021466
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide
SMILESCC(=NO)c1cccc(NC(=O)C2CCSC2)c1
InChIInChI=1S/C13H16N2O2S/c1-9(15-17)10-3-2-4-12(7-10)14-13(16)11-5-6-18-8-11/h2-4,7,11,17H,5-6,8H2,1H3,(H,14,16)
InChIKeyRAOSNBTZOFFWCF-UHFFFAOYSA-N
XLogP2.58
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]cyclopentanecarboxamide
CID 24704616
N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
CID 171577086
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24691047
N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
CID 103582040
N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015759
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
1-ethyl-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 13119872
N-(4-acetamidophenyl)thiane-3-carboxamide
CID 110861474
1-N,4-N-bis[3-(methylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17233453
N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-methoxyacetamide
CID 60732546
3-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 29331430
N-(3-hydroxy-2-methylphenyl)thiolane-3-carboxamide
CID 64795102

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide?
The IUPAC name of N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide (CID 77021466) is N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide?
The canonical SMILES for N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide is CC(=NO)c1cccc(NC(=O)C2CCSC2)c1.
What is the InChIKey of N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide?
The InChIKey is RAOSNBTZOFFWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(15-17)10-3-2-4-12(7-10)14-13(16)11-5-6-18-8-11/h2-4,7,11,17H,5-6,8H2,1H3,(H,14,16).
What are the key properties of N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide?
N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide is sourced from PubChem (CID 77021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).