N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide

C16H14ClN3O4S — CID 4925407

IUPACN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-24-12-5-2-10(3-6-12)8-15(21)19-16(25)18-14-7-4-11(20(22)23)9-13(14)17/h2-7,9H,8H2,1H3,(H2,18,19,21,25)
InChIKeyDNYKLQMLXJUCMG-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.31
Rot. Bonds5

About N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 4925407) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
PubChem CID4925407
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-24-12-5-2-10(3-6-12)8-15(21)19-16(25)18-14-7-4-11(20(22)23)9-13(14)17/h2-7,9H,8H2,1H3,(H2,18,19,21,25)
InChIKeyDNYKLQMLXJUCMG-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509958
2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222930
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide (CID 4925407) is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is DNYKLQMLXJUCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-24-12-5-2-10(3-6-12)8-15(21)19-16(25)18-14-7-4-11(20(22)23)9-13(14)17/h2-7,9H,8H2,1H3,(H2,18,19,21,25).
What are the key properties of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide?
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 379.83 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4925407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).