4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid

C17H14ClN3O6S — CID 2186689

IUPAC4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O6S/c1-2-27-14-6-4-9(8-13(14)21(25)26)15(22)20-17(28)19-12-7-10(16(23)24)3-5-11(12)18/h3-8H,2H2,1H3,(H,23,24)(H2,19,20,22,28)
InChIKeyASYDURBGMMFOPS-UHFFFAOYSA-N
MW423.83 g/mol
LogP3.47
Rot. Bonds6

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

4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 2186689) has the molecular formula C17H14ClN3O6S and a molecular weight of 423.83 g/mol. Its IUPAC name is 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID2186689
Molecular FormulaC17H14ClN3O6S
Molecular Weight423.83 g/mol
Exact Mass423.03
IUPAC Name4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O6S/c1-2-27-14-6-4-9(8-13(14)21(25)26)15(22)20-17(28)19-12-7-10(16(23)24)3-5-11(12)18/h3-8H,2H2,1H3,(H,23,24)(H2,19,20,22,28)
InChIKeyASYDURBGMMFOPS-UHFFFAOYSA-N
XLogP3.47
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 53.47
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 2186689) is 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid is CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is ASYDURBGMMFOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6S/c1-2-27-14-6-4-9(8-13(14)21(25)26)15(22)20-17(28)19-12-7-10(16(23)24)3-5-11(12)18/h3-8H,2H2,1H3,(H,23,24)(H2,19,20,22,28).
What are the key properties of 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 423.83 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 2186689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).