3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid

C15H13N3O5S — CID 2955331

IUPAC3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H13N3O5S/c1-23-13-8-11(18(21)22)5-6-12(13)17-15(24)16-10-4-2-3-9(7-10)14(19)20/h2-8H,1H3,(H,19,20)(H2,16,17,24)
InChIKeyLJDKPOKHBKDGAF-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.11
Rot. Bonds5

About 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid

3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid (PubChem CID 2955331) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid
PubChem CID2955331
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H13N3O5S/c1-23-13-8-11(18(21)22)5-6-12(13)17-15(24)16-10-4-2-3-9(7-10)14(19)20/h2-8H,1H3,(H,19,20)(H2,16,17,24)
InChIKeyLJDKPOKHBKDGAF-UHFFFAOYSA-N
XLogP3.11
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
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

2-hydroxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 11254734
3-(isobutyrylamino)-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2940388
2-[[(2-Methoxy-4-nitroanilino)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid diethyl ester
CID 2957492
3-[[(3-Methoxyanilino)-oxomethyl]amino]benzoic acid
CID 6464905
3-({[(2-Methoxyphenyl)amino]carbonyl}amino)benzoic acid
CID 6466888
4-[(2,5-Dimethoxyphenyl)amino]-3-nitrobenzoic acid
CID 12004577
3-[4-Nitro-2-(trifluoromethoxy)anilino]benzoic acid
CID 70696525
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 4471765
3-{[(2,5-Dimethoxyphenyl)carbamoyl]amino}-4-methylbenzoic acid
CID 971893
Diisopropyl 5-({[(2-methoxy-4-nitrophenyl)amino]carbonothioyl}amino)isophthalate
CID 2957914
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide
CID 3564566
3-{[(2-Methoxy-5-methylphenyl)carbamoyl]amino}benzoic acid
CID 2955376

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid (CID 2955331) is 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid is COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid?
The InChIKey is LJDKPOKHBKDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-23-13-8-11(18(21)22)5-6-12(13)17-15(24)16-10-4-2-3-9(7-10)14(19)20/h2-8H,1H3,(H,19,20)(H2,16,17,24).
What are the key properties of 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid?
3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid has a molecular weight of 347.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 2955331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).