2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide

C16H14ClN3O4S — CID 5209582

IUPAC2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide
SMILESCc1c(NC(=S)NC(=O)COc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O4S/c1-10-12(6-4-7-13(10)20(22)23)18-16(25)19-15(21)9-24-14-8-3-2-5-11(14)17/h2-8H,9H2,1H3,(H2,18,19,21,25)
InChIKeyNVPBOLNOMMUGNA-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.45
Rot. Bonds5

About 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide

2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide (PubChem CID 5209582) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide
PubChem CID5209582
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide
SMILESCc1c(NC(=S)NC(=O)COc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O4S/c1-10-12(6-4-7-13(10)20(22)23)18-16(25)19-15(21)9-24-14-8-3-2-5-11(14)17/h2-8H,9H2,1H3,(H2,18,19,21,25)
InChIKeyNVPBOLNOMMUGNA-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-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390976
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-(3-chloro-2-methylphenyl)-4-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 4931207
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide (CID 5209582) is 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide is Cc1c(NC(=S)NC(=O)COc2ccccc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is NVPBOLNOMMUGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-10-12(6-4-7-13(10)20(22)23)18-16(25)19-15(21)9-24-14-8-3-2-5-11(14)17/h2-8H,9H2,1H3,(H2,18,19,21,25).
What are the key properties of 2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide?
2-(2-chlorophenoxy)-N-[(2-methyl-3-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-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5209582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).