N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide

C11H15N3O2S — CID 79206171

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(C)C(N)=NO
InChIInChI=1S/C11H15N3O2S/c1-7(10(12)14-16)13-11(15)8-5-3-4-6-9(8)17-2/h3-7,16H,1-2H3,(H2,12,14)(H,13,15)
InChIKeyVMHDRHJOYKKGEE-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.27
Rot. Bonds4

About N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide (PubChem CID 79206171) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
PubChem CID79206171
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(C)C(N)=NO
InChIInChI=1S/C11H15N3O2S/c1-7(10(12)14-16)13-11(15)8-5-3-4-6-9(8)17-2/h3-7,16H,1-2H3,(H2,12,14)(H,13,15)
InChIKeyVMHDRHJOYKKGEE-UHFFFAOYSA-N
XLogP1.27
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.27
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

N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide
CID 79205826
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylsulfanylbenzamide
CID 79252526
2-methylsulfanyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 39964497
N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide
CID 107860038
N-(1-chloropropan-2-yl)-2-methylsulfanylbenzamide
CID 114299364
2-methylsulfanyl-N-(1-thiophen-2-ylethyl)benzamide
CID 112766143
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
N-(2,2-dimethyl-1-phenylpropyl)-2-methylsulfanylbenzamide
CID 112820701
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
CID 107645748
N-(2-aminopropyl)-2-methylsulfanylbenzamide
CID 79218118
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide (CID 79206171) is N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC(C)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide?
The InChIKey is VMHDRHJOYKKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7(10(12)14-16)13-11(15)8-5-3-4-6-9(8)17-2/h3-7,16H,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide has a molecular weight of 253.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 79206171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).