N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide

C23H21N3O4S — CID 22780319

IUPACN-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1C
InChIInChI=1S/C23H21N3O4S/c1-15-11-12-20(26(28)29)21(16(15)2)24-23(31)25-22(27)18-9-6-10-19(13-18)30-14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H2,24,25,27,31)
InChIKeyVBKGRKRKXQEEEK-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.92
Rot. Bonds6

About N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide

N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 22780319) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID22780319
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1C
InChIInChI=1S/C23H21N3O4S/c1-15-11-12-20(26(28)29)21(16(15)2)24-23(31)25-22(27)18-9-6-10-19(13-18)30-14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H2,24,25,27,31)
InChIKeyVBKGRKRKXQEEEK-UHFFFAOYSA-N
XLogP4.92
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.92
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-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 22780319) is N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is Cc1ccc([N+](=O)[O-])c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1C.
What is the InChIKey of N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is VBKGRKRKXQEEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-11-12-20(26(28)29)21(16(15)2)24-23(31)25-22(27)18-9-6-10-19(13-18)30-14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H2,24,25,27,31).
What are the key properties of N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 435.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 22780319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).