N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide

C23H21N3O5S — CID 54782109

IUPACN-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C23H21N3O5S/c1-30-21-15-17(26(28)29)11-12-19(21)24-23(32)25-22(27)18-9-5-6-10-20(18)31-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H2,24,25,27,32)
InChIKeyZNNCRRZFVJCHMW-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.35
Rot. Bonds8

About N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 54782109) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID54782109
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C23H21N3O5S/c1-30-21-15-17(26(28)29)11-12-19(21)24-23(32)25-22(27)18-9-5-6-10-20(18)31-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H2,24,25,27,32)
InChIKeyZNNCRRZFVJCHMW-UHFFFAOYSA-N
XLogP4.35
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.35
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

N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628518
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide
CID 18077087
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17122964
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 54782109) is N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide is COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is ZNNCRRZFVJCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-30-21-15-17(26(28)29)11-12-19(21)24-23(32)25-22(27)18-9-5-6-10-20(18)31-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H2,24,25,27,32).
What are the key properties of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 451.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 54782109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).