[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

C14H19N3O4S2 — CID 7841604

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19N3O4S2/c1-4-16(5-2)14(22)23-9-13(18)15-11-7-6-10(17(19)20)8-12(11)21-3/h6-8H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyALDWOEGXQCHFCA-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.90
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 7841604) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID7841604
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19N3O4S2/c1-4-16(5-2)14(22)23-9-13(18)15-11-7-6-10(17(19)20)8-12(11)21-3/h6-8H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyALDWOEGXQCHFCA-UHFFFAOYSA-N
XLogP2.90
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3894185
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 28564045
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyrazol-1-yl)acetamide
CID 19516847

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 7841604) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is ALDWOEGXQCHFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-4-16(5-2)14(22)23-9-13(18)15-11-7-6-10(17(19)20)8-12(11)21-3/h6-8H,4-5,9H2,1-3H3,(H,15,18).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 357.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).