dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate

C24H28N2O8S — CID 3951324

IUPACdimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(OCC)c1OCC
InChIInChI=1S/C24H28N2O8S/c1-6-32-18-12-14(13-19(33-7-2)20(18)34-8-3)21(27)26-24(35)25-17-10-15(22(28)30-4)9-16(11-17)23(29)31-5/h9-13H,6-8H2,1-5H3,(H2,25,26,27,35)
InChIKeyWETBOZKEYMDCIX-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.58
Rot. Bonds10

About dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 3951324) has the molecular formula C24H28N2O8S and a molecular weight of 504.56 g/mol. Its IUPAC name is dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID3951324
Molecular FormulaC24H28N2O8S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC Namedimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(OCC)c1OCC
InChIInChI=1S/C24H28N2O8S/c1-6-32-18-12-14(13-19(33-7-2)20(18)34-8-3)21(27)26-24(35)25-17-10-15(22(28)30-4)9-16(11-17)23(29)31-5/h9-13H,6-8H2,1-5H3,(H2,25,26,27,35)
InChIKeyWETBOZKEYMDCIX-UHFFFAOYSA-N
XLogP3.58
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 17109789
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1337775
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
N-(3,5-dimethoxyphenyl)-3,4,5-triethoxybenzamide
CID 2182234

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate (CID 3951324) is dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate is CCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(OCC)c1OCC.
What is the InChIKey of dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is WETBOZKEYMDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8S/c1-6-32-18-12-14(13-19(33-7-2)20(18)34-8-3)21(27)26-24(35)25-17-10-15(22(28)30-4)9-16(11-17)23(29)31-5/h9-13H,6-8H2,1-5H3,(H2,25,26,27,35).
What are the key properties of dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 504.56 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3951324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).