(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide

C15H19N3O2S — CID 58510311

IUPAC(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide
SMILES[C-]#[N+]c1ccc(NC(=O)/C(C)=N/S(=O)C(C)(C)C)cc1C
InChIInChI=1S/C15H19N3O2S/c1-10-9-12(7-8-13(10)16-6)17-14(19)11(2)18-21(20)15(3,4)5/h7-9H,1-5H3,(H,17,19)/b18-11+
InChIKeyOQIDKZNBSFQQCM-WOJGMQOQSA-N
MW305.40 g/mol
LogP3.41
Rot. Bonds3

About (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide

(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide (PubChem CID 58510311) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide
PubChem CID58510311
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide
SMILES[C-]#[N+]c1ccc(NC(=O)/C(C)=N/S(=O)C(C)(C)C)cc1C
InChIInChI=1S/C15H19N3O2S/c1-10-9-12(7-8-13(10)16-6)17-14(19)11(2)18-21(20)15(3,4)5/h7-9H,1-5H3,(H,17,19)/b18-11+
InChIKeyOQIDKZNBSFQQCM-WOJGMQOQSA-N
XLogP3.41
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 163515768
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
(R)-N-[4-(3,4-dimethylphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
CID 158735809
N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
CID 167577383
2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
CID 58553088
N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide
CID 154043890
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
CID 162172591
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
N,N'-bis(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967928

Frequently Asked Questions

What is the IUPAC name of (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide?
The IUPAC name of (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide (CID 58510311) is (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide.
What is the SMILES notation for (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide?
The canonical SMILES for (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide is [C-]#[N+]c1ccc(NC(=O)/C(C)=N/S(=O)C(C)(C)C)cc1C.
What is the InChIKey of (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide?
The InChIKey is OQIDKZNBSFQQCM-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-9-12(7-8-13(10)16-6)17-14(19)11(2)18-21(20)15(3,4)5/h7-9H,1-5H3,(H,17,19)/b18-11+.
What are the key properties of (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide?
(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide has a molecular weight of 305.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide is sourced from PubChem (CID 58510311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).