N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

C22H19N3O5S — CID 4956850

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5S/c26-20-11-8-17(25(28)29)14-19(20)23-22(31)24-21(27)16-6-9-18(10-7-16)30-13-12-15-4-2-1-3-5-15/h1-11,14,26H,12-13H2,(H2,23,24,27,31)
InChIKeyCOBDTMWIMKTYGD-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.05
Rot. Bonds7

About N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956850) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4956850
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5S/c26-20-11-8-17(25(28)29)14-19(20)23-22(31)24-21(27)16-6-9-18(10-7-16)30-13-12-15-4-2-1-3-5-15/h1-11,14,26H,12-13H2,(H2,23,24,27,31)
InChIKeyCOBDTMWIMKTYGD-UHFFFAOYSA-N
XLogP4.05
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956850) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is COBDTMWIMKTYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-20-11-8-17(25(28)29)14-19(20)23-22(31)24-21(27)16-6-9-18(10-7-16)30-13-12-15-4-2-1-3-5-15/h1-11,14,26H,12-13H2,(H2,23,24,27,31).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 437.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).