methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate

C15H20N2O5S — CID 1253395

IUPACmethyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCOCC1
InChIInChI=1S/C15H20N2O5S/c1-19-12-8-10(14(18)21-3)11(9-13(12)20-2)16-15(23)17-4-6-22-7-5-17/h8-9H,4-7H2,1-3H3,(H,16,23)
InChIKeyFJLROCXUNXDMKK-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.52
Rot. Bonds4

About methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate

methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate (PubChem CID 1253395) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate
PubChem CID1253395
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCOCC1
InChIInChI=1S/C15H20N2O5S/c1-19-12-8-10(14(18)21-3)11(9-13(12)20-2)16-15(23)17-4-6-22-7-5-17/h8-9H,4-7H2,1-3H3,(H,16,23)
InChIKeyFJLROCXUNXDMKK-UHFFFAOYSA-N
XLogP1.52
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
CID 2974118
morpholin-4-yl-(2,4,5-trimethoxyphenyl)methanethione
CID 975910
methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate
CID 4892173
methyl 2-(carbamothioylamino)-4-(morpholine-4-carbonyl)benzoate
CID 169358231
methyl 5-methyl-2-(morpholine-4-carbonylamino)benzoate
CID 79151802
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
N-[2-chloro-5-methoxy-4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17257113
methyl 2-(2,2-dimethoxypropanoylamino)-4,5-dimethoxybenzoate
CID 19849627
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate (CID 1253395) is methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCOCC1.
What is the InChIKey of methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate?
The InChIKey is FJLROCXUNXDMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-19-12-8-10(14(18)21-3)11(9-13(12)20-2)16-15(23)17-4-6-22-7-5-17/h8-9H,4-7H2,1-3H3,(H,16,23).
What are the key properties of methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate?
methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate has a molecular weight of 340.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate is sourced from PubChem (CID 1253395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).