diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate

C17H24N2O4S — CID 17299006

IUPACdiethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)NCC(C)C)c1
InChIInChI=1S/C17H24N2O4S/c1-5-22-15(20)12-7-8-13(16(21)23-6-2)14(9-12)19-17(24)18-10-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H2,18,19,24)
InChIKeyWYCHGKUAWYTXOV-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.98
Rot. Bonds7

About diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate

diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate (PubChem CID 17299006) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate
PubChem CID17299006
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namediethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)NCC(C)C)c1
InChIInChI=1S/C17H24N2O4S/c1-5-22-15(20)12-7-8-13(16(21)23-6-2)14(9-12)19-17(24)18-10-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H2,18,19,24)
InChIKeyWYCHGKUAWYTXOV-UHFFFAOYSA-N
XLogP2.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.98
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

ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 4-cyano-3-(2-methylpropylamino)benzoate
CID 67405767
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate (CID 17299006) is diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)NCC(C)C)c1.
What is the InChIKey of diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate?
The InChIKey is WYCHGKUAWYTXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-5-22-15(20)12-7-8-13(16(21)23-6-2)14(9-12)19-17(24)18-10-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H2,18,19,24).
What are the key properties of diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate?
diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate has a molecular weight of 352.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 17299006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).