2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide

C18H19N3O5S — CID 19188033

IUPAC2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C18H19N3O5S/c1-11-4-5-12(2)15(8-11)26-10-17(22)20-18(27)19-14-7-6-13(21(23)24)9-16(14)25-3/h4-9H,10H2,1-3H3,(H2,19,20,22,27)
InChIKeyZGDZJRUXGWPLSJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.11
Rot. Bonds6

About 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide

2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide (PubChem CID 19188033) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
PubChem CID19188033
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C18H19N3O5S/c1-11-4-5-12(2)15(8-11)26-10-17(22)20-18(27)19-14-7-6-13(21(23)24)9-16(14)25-3/h4-9H,10H2,1-3H3,(H2,19,20,22,27)
InChIKeyZGDZJRUXGWPLSJ-UHFFFAOYSA-N
XLogP3.11
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.11
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

2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
N-[(4-chloro-2-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 19188042
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
5-[(2,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19452686
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide (CID 19188033) is 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1cc(C)ccc1C.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is ZGDZJRUXGWPLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-11-4-5-12(2)15(8-11)26-10-17(22)20-18(27)19-14-7-6-13(21(23)24)9-16(14)25-3/h4-9H,10H2,1-3H3,(H2,19,20,22,27).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 389.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 19188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).