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

C22H19N3O4S — CID 22777619

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H19N3O4S/c1-15-12-18(25(27)28)10-11-20(15)23-22(30)24-21(26)17-8-5-9-19(13-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26,30)
InChIKeyMKNRGKFBNSTPPL-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.61
Rot. Bonds6

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

N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 22777619) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID22777619
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H19N3O4S/c1-15-12-18(25(27)28)10-11-20(15)23-22(30)24-21(26)17-8-5-9-19(13-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26,30)
InChIKeyMKNRGKFBNSTPPL-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-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780319
N-(2-methyl-4-nitrophenyl)-4-phenylmethoxybenzamide
CID 2916153
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 22777619) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is MKNRGKFBNSTPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15-12-18(25(27)28)10-11-20(15)23-22(30)24-21(26)17-8-5-9-19(13-17)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-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-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-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 22777619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).