N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide

C22H19N3O5S — CID 2978529

IUPACN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5S/c1-29-17-10-11-19(20(13-17)25(27)28)23-22(31)24-21(26)16-8-5-9-18(12-16)30-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,23,24,26,31)
InChIKeyWCRYLJRYXXIPLY-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.31
Rot. Bonds7

About N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide

N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 2978529) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID2978529
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5S/c1-29-17-10-11-19(20(13-17)25(27)28)23-22(31)24-21(26)16-8-5-9-18(12-16)30-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,23,24,26,31)
InChIKeyWCRYLJRYXXIPLY-UHFFFAOYSA-N
XLogP4.31
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.31
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

3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780319
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 2978529) is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is COc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is WCRYLJRYXXIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-29-17-10-11-19(20(13-17)25(27)28)23-22(31)24-21(26)16-8-5-9-18(12-16)30-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,23,24,26,31).
What are the key properties of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 437.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 2978529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).