methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate

C23H20N4O5S — CID 131711986

IUPACmethyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate
SMILES[H]/N=C1\C(NC(=S)NC(=O)OC)=CC=C(C(=O)c2ccccc2)C1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O5S/c1-32-23(29)26-22(33)25-18-12-11-16(21(28)14-7-3-2-4-8-14)17(20(18)24)13-15-9-5-6-10-19(15)27(30)31/h2-12,17,24H,13H2,1H3,(H2,25,26,29,33)/b24-20-
InChIKeyLWHAJYUITBQWDM-GFMRDNFCSA-N
MW464.50 g/mol
LogP3.71
Rot. Bonds6

About methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate

methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate (PubChem CID 131711986) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate
PubChem CID131711986
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Namemethyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate
SMILES[H]/N=C1\C(NC(=S)NC(=O)OC)=CC=C(C(=O)c2ccccc2)C1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O5S/c1-32-23(29)26-22(33)25-18-12-11-16(21(28)14-7-3-2-4-8-14)17(20(18)24)13-15-9-5-6-10-19(15)27(30)31/h2-12,17,24H,13H2,1H3,(H2,25,26,29,33)/b24-20-
InChIKeyLWHAJYUITBQWDM-GFMRDNFCSA-N
XLogP3.71
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.71
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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Related Compounds

methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate
CID 88784351
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate
CID 154237452
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine
CID 572615
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
(2-nitrophenyl)methylcarbamic acid
CID 18621803
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
CID 68691464

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate (CID 131711986) is methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate is [H]/N=C1\C(NC(=S)NC(=O)OC)=CC=C(C(=O)c2ccccc2)C1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate?
The InChIKey is LWHAJYUITBQWDM-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-32-23(29)26-22(33)25-18-12-11-16(21(28)14-7-3-2-4-8-14)17(20(18)24)13-15-9-5-6-10-19(15)27(30)31/h2-12,17,24H,13H2,1H3,(H2,25,26,29,33)/b24-20-.
What are the key properties of methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate?
methyl N-[[4-benzoyl-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate has a molecular weight of 464.50 g/mol, XLogP of 3.71, 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-6-imino-5-[(2-nitrophenyl)methyl]cyclohexa-1,3-dien-1-yl]carbamothioyl]carbamate is sourced from PubChem (CID 131711986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).