N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide

C19H21N3O5S — CID 19188306

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)COc1ccccc1C(C)C
InChIInChI=1S/C19H21N3O5S/c1-12(2)14-6-4-5-7-16(14)27-11-18(23)21-19(28)20-15-10-13(22(24)25)8-9-17(15)26-3/h4-10,12H,11H2,1-3H3,(H2,20,21,23,28)
InChIKeyQRWVNOIIPAQHEJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.62
Rot. Bonds7

About N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide (PubChem CID 19188306) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
PubChem CID19188306
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)COc1ccccc1C(C)C
InChIInChI=1S/C19H21N3O5S/c1-12(2)14-6-4-5-7-16(14)27-11-18(23)21-19(28)20-15-10-13(22(24)25)8-9-17(15)26-3/h4-10,12H,11H2,1-3H3,(H2,20,21,23,28)
InChIKeyQRWVNOIIPAQHEJ-UHFFFAOYSA-N
XLogP3.62
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 927147
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43875640
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390983
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406605
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
2-(2-chloro-4-nitrophenoxy)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18192310
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide (CID 19188306) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)COc1ccccc1C(C)C.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
The InChIKey is QRWVNOIIPAQHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(2)14-6-4-5-7-16(14)27-11-18(23)21-19(28)20-15-10-13(22(24)25)8-9-17(15)26-3/h4-10,12H,11H2,1-3H3,(H2,20,21,23,28).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide has a molecular weight of 403.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 19188306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).