4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate

C17H14N3O6S- — CID 2296882

IUPAC4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6S/c1-2-26-14-8-5-11(9-13(14)20(24)25)15(21)19-17(27)18-12-6-3-10(4-7-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,18,19,21,27)/p-1
InChIKeyAYCKKUHZJYMHEO-UHFFFAOYSA-M
MW388.38 g/mol
LogP1.48
Rot. Bonds6

About 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate

4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate (PubChem CID 2296882) has the molecular formula C17H14N3O6S- and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
PubChem CID2296882
Molecular FormulaC17H14N3O6S-
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC Name4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6S/c1-2-26-14-8-5-11(9-13(14)20(24)25)15(21)19-17(27)18-12-6-3-10(4-7-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,18,19,21,27)/p-1
InChIKeyAYCKKUHZJYMHEO-UHFFFAOYSA-M
XLogP1.48
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.48
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

N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate (CID 2296882) is 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate is CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
The InChIKey is AYCKKUHZJYMHEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O6S/c1-2-26-14-8-5-11(9-13(14)20(24)25)15(21)19-17(27)18-12-6-3-10(4-7-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,18,19,21,27)/p-1.
What are the key properties of 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate has a molecular weight of 388.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2296882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).