methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate

C23H18N4O5S — CID 88784351

IUPACmethyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate
SMILES[H]/N=C(\c1cc(C(=O)c2ccccc2)ccc1NC(=S)NC(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S/c1-32-23(29)26-22(33)25-18-12-11-15(21(28)14-7-3-2-4-8-14)13-17(18)20(24)16-9-5-6-10-19(16)27(30)31/h2-13,24H,1H3,(H2,25,26,29,33)/b24-20-
InChIKeyUBEKVWYWILMMRQ-GFMRDNFCSA-N
MW462.49 g/mol
LogP4.29
Rot. Bonds6

About methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate

methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate (PubChem CID 88784351) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate
PubChem CID88784351
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Namemethyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate
SMILES[H]/N=C(\c1cc(C(=O)c2ccccc2)ccc1NC(=S)NC(=O)OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S/c1-32-23(29)26-22(33)25-18-12-11-15(21(28)14-7-3-2-4-8-14)13-17(18)20(24)16-9-5-6-10-19(16)27(30)31/h2-13,24H,1H3,(H2,25,26,29,33)/b24-20-
InChIKeyUBEKVWYWILMMRQ-GFMRDNFCSA-N
XLogP4.29
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate (CID 88784351) is methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate is [H]/N=C(\c1cc(C(=O)c2ccccc2)ccc1NC(=S)NC(=O)OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate?
The InChIKey is UBEKVWYWILMMRQ-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-32-23(29)26-22(33)25-18-12-11-15(21(28)14-7-3-2-4-8-14)13-17(18)20(24)16-9-5-6-10-19(16)27(30)31/h2-13,24H,1H3,(H2,25,26,29,33)/b24-20-.
What are the key properties of methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate?
methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate has a molecular weight of 462.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 88784351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).