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

C22H19N3O4S — CID 22777618

IUPACN-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4S/c1-15-19(8-5-9-20(15)25(27)28)23-22(30)24-21(26)17-10-12-18(13-11-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26,30)
InChIKeyPZBXISPPELGOOX-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.61
Rot. Bonds6

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

N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 22777618) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID22777618
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4S/c1-15-19(8-5-9-20(15)25(27)28)23-22(30)24-21(26)17-10-12-18(13-11-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26,30)
InChIKeyPZBXISPPELGOOX-UHFFFAOYSA-N
XLogP4.61
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22775730
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780319

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide (CID 22777618) is N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide is Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is PZBXISPPELGOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15-19(8-5-9-20(15)25(27)28)23-22(30)24-21(26)17-10-12-18(13-11-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26,30).
What are the key properties of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide?
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 421.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 22777618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).