N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide

C17H17N3O4S — CID 4634805

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C17H17N3O4S/c1-11-4-3-5-14(8-11)24-10-16(21)19-17(25)18-15-7-6-13(20(22)23)9-12(15)2/h3-9H,10H2,1-2H3,(H2,18,19,21,25)
InChIKeyAIWXTHJBYBBFNB-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.10
Rot. Bonds5

About N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 4634805) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID4634805
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C17H17N3O4S/c1-11-4-3-5-14(8-11)24-10-16(21)19-17(25)18-15-7-6-13(20(22)23)9-12(15)2/h3-9H,10H2,1-2H3,(H2,18,19,21,25)
InChIKeyAIWXTHJBYBBFNB-UHFFFAOYSA-N
XLogP3.10
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide 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

2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-(4-iodo-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865526
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 4634805) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is AIWXTHJBYBBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-4-3-5-14(8-11)24-10-16(21)19-17(25)18-15-7-6-13(20(22)23)9-12(15)2/h3-9H,10H2,1-2H3,(H2,18,19,21,25).
What are the key properties of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 359.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4634805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).