5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide

C18H18BrN3O4S — CID 17051935

IUPAC5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1c(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18BrN3O4S/c1-10(2)26-16-8-7-12(19)9-13(16)17(23)21-18(27)20-14-5-4-6-15(11(14)3)22(24)25/h4-10H,1-3H3,(H2,20,21,23,27)
InChIKeyFUTKKLAXCXPKMK-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.58
Rot. Bonds5

About 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051935) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051935
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1c(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18BrN3O4S/c1-10(2)26-16-8-7-12(19)9-13(16)17(23)21-18(27)20-14-5-4-6-15(11(14)3)22(24)25/h4-10H,1-3H3,(H2,20,21,23,27)
InChIKeyFUTKKLAXCXPKMK-UHFFFAOYSA-N
XLogP4.58
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.58
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-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17052032
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051935) is 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide is Cc1c(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is FUTKKLAXCXPKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-10(2)26-16-8-7-12(19)9-13(16)17(23)21-18(27)20-14-5-4-6-15(11(14)3)22(24)25/h4-10H,1-3H3,(H2,20,21,23,27).
What are the key properties of 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 452.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).