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

C19H21N3O5S — CID 54782116

IUPACN-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C19H21N3O5S/c1-12(2)11-27-15-6-4-5-13(9-15)18(23)21-19(28)20-16-8-7-14(22(24)25)10-17(16)26-3/h4-10,12H,11H2,1-3H3,(H2,20,21,23,28)
InChIKeyAIHABIOBHVFASO-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.77
Rot. Bonds7

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

N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 54782116) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID54782116
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C19H21N3O5S/c1-12(2)11-27-15-6-4-5-13(9-15)18(23)21-19(28)20-16-8-7-14(22(24)25)10-17(16)26-3/h4-10,12H,11H2,1-3H3,(H2,20,21,23,28)
InChIKeyAIHABIOBHVFASO-UHFFFAOYSA-N
XLogP3.77
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.77
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-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982057
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17074345
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 4585933
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 54782116) is N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide is COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is AIHABIOBHVFASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(2)11-27-15-6-4-5-13(9-15)18(23)21-19(28)20-16-8-7-14(22(24)25)10-17(16)26-3/h4-10,12H,11H2,1-3H3,(H2,20,21,23,28).
What are the key properties of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 403.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 54782116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).