4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

C19H20N4O5S — CID 1292253

IUPAC4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O5S/c1-27-17-7-6-13(12-16(17)23(25)26)18(24)21-19(29)20-14-4-2-3-5-15(14)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,24,29)
InChIKeyUJPJHBBPRHNOEU-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.57
Rot. Bonds5

About 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 1292253) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID1292253
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O5S/c1-27-17-7-6-13(12-16(17)23(25)26)18(24)21-19(29)20-14-4-2-3-5-15(14)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,24,29)
InChIKeyUJPJHBBPRHNOEU-UHFFFAOYSA-N
XLogP2.57
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
CID 1224956
N-[(cyclopentylamino)carbonothioyl]-4-ethoxy-3-nitrobenzamide
CID 799130
4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899211
4-methoxy-3-nitro-N-(1-piperidinylcarbonothioyl)benzamide
CID 2901469
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
CID 146616029
4-methoxy-N-(morpholin-4-ylcarbonothioyl)-3-nitrobenzamide
CID 880223
4-ethoxy-N-(2-ethoxyphenyl)-3-nitrobenzamide
CID 833818
1-(4-Isobutoxy-benzoyl)-3-(4-morpholin-4-ylmethyl-phenyl)-thiourea
CID 979173
1-(3-Chloro-4-morpholin-4-yl-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea
CID 1139315
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1253915
N-[[3-chloro-2-(4-morpholinyl)anilino]-sulfanylidenemethyl]-4-methoxy-3-nitrobenzamide
CID 1254616
4-ethoxy-N-({[4-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)-3-nitrobenzamide
CID 1288017

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (CID 1292253) is 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is UJPJHBBPRHNOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-27-17-7-6-13(12-16(17)23(25)26)18(24)21-19(29)20-14-4-2-3-5-15(14)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H2,20,21,24,29).
What are the key properties of 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 416.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1292253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).