4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide

C19H21N3O5S — CID 2899922

IUPAC4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C19H21N3O5S/c1-3-4-11-27-15-8-5-13(6-9-15)18(23)21-19(28)20-16-10-7-14(22(24)25)12-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23,28)
InChIKeyMEQNQZLHDHPLNG-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.91
Rot. Bonds8

About 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide

4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2899922) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2899922
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C19H21N3O5S/c1-3-4-11-27-15-8-5-13(6-9-15)18(23)21-19(28)20-16-10-7-14(22(24)25)12-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23,28)
InChIKeyMEQNQZLHDHPLNG-UHFFFAOYSA-N
XLogP3.91
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide (CID 2899922) is 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is MEQNQZLHDHPLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-4-11-27-15-8-5-13(6-9-15)18(23)21-19(28)20-16-10-7-14(22(24)25)12-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23,28).
What are the key properties of 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2899922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).