dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate

C20H19BrN2O6S — CID 17113848

IUPACdimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H19BrN2O6S/c1-10-5-13(21)9-15(16(10)27-2)17(24)23-20(30)22-14-7-11(18(25)28-3)6-12(8-14)19(26)29-4/h5-9H,1-4H3,(H2,22,23,24,30)
InChIKeyPXKROOWDSRDFEX-UHFFFAOYSA-N
MW495.35 g/mol
LogP3.47
Rot. Bonds5

About dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 17113848) has the molecular formula C20H19BrN2O6S and a molecular weight of 495.35 g/mol. Its IUPAC name is dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID17113848
Molecular FormulaC20H19BrN2O6S
Molecular Weight495.35 g/mol
Exact Mass494.01
IUPAC Namedimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H19BrN2O6S/c1-10-5-13(21)9-15(16(10)27-2)17(24)23-20(30)22-14-7-11(18(25)28-3)6-12(8-14)19(26)29-4/h5-9H,1-4H3,(H2,22,23,24,30)
InChIKeyPXKROOWDSRDFEX-UHFFFAOYSA-N
XLogP3.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 2961322
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
5-bromo-N-(3-bromophenyl)-2-methoxy-3-methylbenzamide
CID 3979736
N-(4-acetamidophenyl)-5-bromo-2-methoxy-3-methylbenzamide
CID 5153550
4-[(5-bromo-2-methoxy-3-methylbenzoyl)amino]benzoic acid
CID 28674729
5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4269409
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 dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate (CID 17113848) is dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is PXKROOWDSRDFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O6S/c1-10-5-13(21)9-15(16(10)27-2)17(24)23-20(30)22-14-7-11(18(25)28-3)6-12(8-14)19(26)29-4/h5-9H,1-4H3,(H2,22,23,24,30).
What are the key properties of dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 495.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17113848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).