5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

C16H14BrClN2O2S — CID 22776187

IUPAC5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H14BrClN2O2S/c1-9-6-10(17)7-13(14(9)22-2)15(21)20-16(23)19-12-5-3-4-11(18)8-12/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyIKNUMVOOESRLCT-UHFFFAOYSA-N
MW413.72 g/mol
LogP4.55
Rot. Bonds3

About 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 22776187) has the molecular formula C16H14BrClN2O2S and a molecular weight of 413.72 g/mol. Its IUPAC name is 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID22776187
Molecular FormulaC16H14BrClN2O2S
Molecular Weight413.72 g/mol
Exact Mass411.96
IUPAC Name5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H14BrClN2O2S/c1-9-6-10(17)7-13(14(9)22-2)15(21)20-16(23)19-12-5-3-4-11(18)8-12/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyIKNUMVOOESRLCT-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3-chlorophenyl)-2-methoxy-3-methylbenzamide
CID 3353174
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
3,5-dibromo-N-(3-chlorophenyl)-2-methoxybenzamide
CID 3324491
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
5-bromo-N-(3-bromophenyl)-2-methoxy-3-methylbenzamide
CID 3979736
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
5-bromo-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688461

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 22776187) is 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is IKNUMVOOESRLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O2S/c1-9-6-10(17)7-13(14(9)22-2)15(21)20-16(23)19-12-5-3-4-11(18)8-12/h3-8H,1-2H3,(H2,19,20,21,23).
What are the key properties of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 413.72 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 22776187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).