3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide

C12H15N3O2S — CID 103064332

IUPAC3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide
SMILESN/C(=N/O)c1cccc(C(=O)NC2CCSC2)c1
InChIInChI=1S/C12H15N3O2S/c13-11(15-17)8-2-1-3-9(6-8)12(16)14-10-4-5-18-7-10/h1-3,6,10,17H,4-5,7H2,(H2,13,15)(H,14,16)
InChIKeyWLVCSAOBYBJDSK-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.02
Rot. Bonds3

About 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide

3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide (PubChem CID 103064332) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide
PubChem CID103064332
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide
SMILESN/C(=N/O)c1cccc(C(=O)NC2CCSC2)c1
InChIInChI=1S/C12H15N3O2S/c13-11(15-17)8-2-1-3-9(6-8)12(16)14-10-4-5-18-7-10/h1-3,6,10,17H,4-5,7H2,(H2,13,15)(H,14,16)
InChIKeyWLVCSAOBYBJDSK-UHFFFAOYSA-N
XLogP1.02
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.02
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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Related Compounds

3-fluoro-N-(thiolan-3-yl)benzamide
CID 126773687
N-(3,5-dimethylcyclohexyl)-3-(N'-hydroxycarbamimidoyl)benzamide
CID 77054227
3-[(E)-N'-hydroxycarbamimidoyl]-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197351
2-amino-N-(thiolan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103063030
3-(N'-hydroxycarbamimidoyl)-N-(2-methylcyclopentyl)benzamide
CID 76993606
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107
4-sulfamoyl-N-[(3S)-thiolan-3-yl]benzamide
CID 39826173
N-(cyclopentylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43371334
N-(cyclobutylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43298902
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide
CID 43610520
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
4-(bromomethyl)-N-(thiolan-3-yl)benzamide
CID 103062722

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide (CID 103064332) is 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide is N/C(=N/O)c1cccc(C(=O)NC2CCSC2)c1.
What is the InChIKey of 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide?
The InChIKey is WLVCSAOBYBJDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-11(15-17)8-2-1-3-9(6-8)12(16)14-10-4-5-18-7-10/h1-3,6,10,17H,4-5,7H2,(H2,13,15)(H,14,16).
What are the key properties of 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide?
3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide has a molecular weight of 265.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103064332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).