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

C17H17N3O4S — CID 5207866

IUPAC2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O4S/c1-11-3-4-12(2)15(9-11)24-10-16(21)19-17(25)18-13-5-7-14(8-6-13)20(22)23/h3-9H,10H2,1-2H3,(H2,18,19,21,25)
InChIKeyCFTJSDYGWIYZER-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.10
Rot. Bonds5

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

2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide (PubChem CID 5207866) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
PubChem CID5207866
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O4S/c1-11-3-4-12(2)15(9-11)24-10-16(21)19-17(25)18-13-5-7-14(8-6-13)20(22)23/h3-9H,10H2,1-2H3,(H2,18,19,21,25)
InChIKeyCFTJSDYGWIYZER-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'}

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
2-(2,5-dimethylphenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 916660
2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5208698
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 3351403
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 7988123

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide (CID 5207866) is 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide is Cc1ccc(C)c(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is CFTJSDYGWIYZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-3-4-12(2)15(9-11)24-10-16(21)19-17(25)18-13-5-7-14(8-6-13)20(22)23/h3-9H,10H2,1-2H3,(H2,18,19,21,25).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]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 2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5207866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).