diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate

C18H24N2O4S4 — CID 560430

IUPACdiethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(SC(=S)N(C)C)c(C(=O)OCC)cc1SC(=S)N(C)C
InChIInChI=1S/C18H24N2O4S4/c1-7-23-15(21)11-9-14(28-18(26)20(5)6)12(16(22)24-8-2)10-13(11)27-17(25)19(3)4/h9-10H,7-8H2,1-6H3
InChIKeyMWXFOGYUPXBTAH-UHFFFAOYSA-N
MW460.67 g/mol
LogP3.92
Rot. Bonds6

About diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate

diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate (PubChem CID 560430) has the molecular formula C18H24N2O4S4 and a molecular weight of 460.67 g/mol. Its IUPAC name is diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
PubChem CID560430
Molecular FormulaC18H24N2O4S4
Molecular Weight460.67 g/mol
Exact Mass460.06
IUPAC Namediethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(SC(=S)N(C)C)c(C(=O)OCC)cc1SC(=S)N(C)C
InChIInChI=1S/C18H24N2O4S4/c1-7-23-15(21)11-9-14(28-18(26)20(5)6)12(16(22)24-8-2)10-13(11)27-17(25)19(3)4/h9-10H,7-8H2,1-6H3
InChIKeyMWXFOGYUPXBTAH-UHFFFAOYSA-N
XLogP3.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847
O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate
CID 142771269
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate
CID 165343866
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
CID 102405086
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate (CID 560430) is diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate is CCOC(=O)c1cc(SC(=S)N(C)C)c(C(=O)OCC)cc1SC(=S)N(C)C.
What is the InChIKey of diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate?
The InChIKey is MWXFOGYUPXBTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S4/c1-7-23-15(21)11-9-14(28-18(26)20(5)6)12(16(22)24-8-2)10-13(11)27-17(25)19(3)4/h9-10H,7-8H2,1-6H3.
What are the key properties of diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate?
diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate has a molecular weight of 460.67 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 560430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).