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

C18H18BrN3O4S — CID 17352165

IUPAC3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C18H18BrN3O4S/c1-11(2)10-26-16-7-6-12(8-15(16)19)17(23)21-18(27)20-13-4-3-5-14(9-13)22(24)25/h3-9,11H,10H2,1-2H3,(H2,20,21,23,27)
InChIKeyABKGCOPDLPYTBS-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.52
Rot. Bonds6

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

3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17352165) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17352165
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C18H18BrN3O4S/c1-11(2)10-26-16-7-6-12(8-15(16)19)17(23)21-18(27)20-13-4-3-5-14(9-13)22(24)25/h3-9,11H,10H2,1-2H3,(H2,20,21,23,27)
InChIKeyABKGCOPDLPYTBS-UHFFFAOYSA-N
XLogP4.52
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.52
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

3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082
3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352305

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 17352165) is 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ABKGCOPDLPYTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-11(2)10-26-16-7-6-12(8-15(16)19)17(23)21-18(27)20-13-4-3-5-14(9-13)22(24)25/h3-9,11H,10H2,1-2H3,(H2,20,21,23,27).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 452.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17352165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).