N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide

C13H17N3O4S — CID 1258398

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C13H17N3O4S/c1-13(2,3)11(17)15-12(21)14-9-7-8(16(18)19)5-6-10(9)20-4/h5-7H,1-4H3,(H2,14,15,17,21)
InChIKeyXPAZDNGTFKILAU-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.46
Rot. Bonds3

About N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 1258398) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID1258398
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C
InChIInChI=1S/C13H17N3O4S/c1-13(2,3)11(17)15-12(21)14-9-7-8(16(18)19)5-6-10(9)20-4/h5-7H,1-4H3,(H2,14,15,17,21)
InChIKeyXPAZDNGTFKILAU-UHFFFAOYSA-N
XLogP2.46
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.46
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 1258398) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is XPAZDNGTFKILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-13(2,3)11(17)15-12(21)14-9-7-8(16(18)19)5-6-10(9)20-4/h5-7H,1-4H3,(H2,14,15,17,21).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 311.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 1258398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).