4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate

C16H12N3O5S- — CID 2294131

IUPAC4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5S/c1-9-6-7-10(15(21)22)8-12(9)17-16(25)18-14(20)11-4-2-3-5-13(11)19(23)24/h2-8H,1H3,(H,21,22)(H2,17,18,20,25)/p-1
InChIKeyOTFZECNRPMJQLC-UHFFFAOYSA-M
MW358.36 g/mol
LogP1.39
Rot. Bonds4

About 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate

4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate (PubChem CID 2294131) has the molecular formula C16H12N3O5S- and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
PubChem CID2294131
Molecular FormulaC16H12N3O5S-
Molecular Weight358.36 g/mol
Exact Mass358.05
IUPAC Name4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O5S/c1-9-6-7-10(15(21)22)8-12(9)17-16(25)18-14(20)11-4-2-3-5-13(11)19(23)24/h2-8H,1H3,(H,21,22)(H2,17,18,20,25)/p-1
InChIKeyOTFZECNRPMJQLC-UHFFFAOYSA-M
XLogP1.39
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17109869
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate (CID 2294131) is 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate is Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate?
The InChIKey is OTFZECNRPMJQLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N3O5S/c1-9-6-7-10(15(21)22)8-12(9)17-16(25)18-14(20)11-4-2-3-5-13(11)19(23)24/h2-8H,1H3,(H,21,22)(H2,17,18,20,25)/p-1.
What are the key properties of 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate?
4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate has a molecular weight of 358.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2294131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).