methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate

C18H17BrN2O4S — CID 22780655

IUPACmethyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC
InChIInChI=1S/C18H17BrN2O4S/c1-10-8-11(19)9-13(15(10)24-2)16(22)21-18(26)20-14-7-5-4-6-12(14)17(23)25-3/h4-9H,1-3H3,(H2,20,21,22,26)
InChIKeyHAYAPGDLEAURNN-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.68
Rot. Bonds4

About methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate

methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate (PubChem CID 22780655) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
PubChem CID22780655
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Namemethyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC
InChIInChI=1S/C18H17BrN2O4S/c1-10-8-11(19)9-13(15(10)24-2)16(22)21-18(26)20-14-7-5-4-6-12(14)17(23)25-3/h4-9H,1-3H3,(H2,20,21,22,26)
InChIKeyHAYAPGDLEAURNN-UHFFFAOYSA-N
XLogP3.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
5-bromo-2-methoxy-N-(2-methoxyphenyl)-3-methylbenzamide
CID 3550371
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1322242
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
5-bromo-2-methoxy-3-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 3950855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate (CID 22780655) is methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC.
What is the InChIKey of methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is HAYAPGDLEAURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c1-10-8-11(19)9-13(15(10)24-2)16(22)21-18(26)20-14-7-5-4-6-12(14)17(23)25-3/h4-9H,1-3H3,(H2,20,21,22,26).
What are the key properties of methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate?
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 437.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 22780655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).