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

C16H14ClN3O4S — CID 4632526

IUPAC2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-10-8-12(20(22)23)4-7-14(10)18-16(25)19-15(21)9-24-13-5-2-11(17)3-6-13/h2-8H,9H2,1H3,(H2,18,19,21,25)
InChIKeyMTGGZHWJJISXKN-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.45
Rot. Bonds5

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

2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide (PubChem CID 4632526) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
PubChem CID4632526
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-10-8-12(20(22)23)4-7-14(10)18-16(25)19-15(21)9-24-13-5-2-11(17)3-6-13/h2-8H,9H2,1H3,(H2,18,19,21,25)
InChIKeyMTGGZHWJJISXKN-UHFFFAOYSA-N
XLogP3.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.45
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

N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
N-[(4-chloro-2-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 19188042
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
N-(5-chloro-2-methyl-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2908402

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide (CID 4632526) is 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is MTGGZHWJJISXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-10-8-12(20(22)23)4-7-14(10)18-16(25)19-15(21)9-24-13-5-2-11(17)3-6-13/h2-8H,9H2,1H3,(H2,18,19,21,25).
What are the key properties of 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 379.83 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 4632526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).