4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid

C17H15N3O7S — CID 91673621

IUPAC4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O7S/c1-26-13-5-4-10(16(22)23)7-11(13)18-17(28)19-15(21)9-3-6-14(27-2)12(8-9)20(24)25/h3-8H,1-2H3,(H,22,23)(H2,18,19,21,28)
InChIKeyZJFJDFRJAQBKLZ-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.44
Rot. Bonds6

About 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid

4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 91673621) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID91673621
Molecular FormulaC17H15N3O7S
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Name4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O7S/c1-26-13-5-4-10(16(22)23)7-11(13)18-17(28)19-15(21)9-3-6-14(27-2)12(8-9)20(24)25/h3-8H,1-2H3,(H,22,23)(H2,18,19,21,28)
InChIKeyZJFJDFRJAQBKLZ-UHFFFAOYSA-N
XLogP2.44
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
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-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688171
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 91673621) is 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid is COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is ZJFJDFRJAQBKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7S/c1-26-13-5-4-10(16(22)23)7-11(13)18-17(28)19-15(21)9-3-6-14(27-2)12(8-9)20(24)25/h3-8H,1-2H3,(H,22,23)(H2,18,19,21,28).
What are the key properties of 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 405.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 91673621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).