ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate

C16H24N2O6S — CID 169356168

IUPACethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NC(N)=S
InChIInChI=1S/C16H24N2O6S/c1-4-22-15(19)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)18-16(17)25/h9-10H,4-8H2,1-3H3,(H3,17,18,25)
InChIKeyQECGXXKKVTUCPA-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.57
Rot. Bonds11

About ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate

ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate (PubChem CID 169356168) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate
PubChem CID169356168
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Nameethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NC(N)=S
InChIInChI=1S/C16H24N2O6S/c1-4-22-15(19)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)18-16(17)25/h9-10H,4-8H2,1-3H3,(H3,17,18,25)
InChIKeyQECGXXKKVTUCPA-UHFFFAOYSA-N
XLogP1.57
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate
CID 168567846
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562929
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
2-(2,2-dimethylpropanoylamino)-4,5-bis(2-methoxyethoxy)benzoic acid
CID 141326742
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
diethyl 2,5-bis[2-(2-hydroxyethoxy)ethoxy]benzene-1,4-dicarboxylate
CID 101102266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate?
The IUPAC name of ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate (CID 169356168) is ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate.
What is the SMILES notation for ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate?
The canonical SMILES for ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate is CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NC(N)=S.
What is the InChIKey of ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate?
The InChIKey is QECGXXKKVTUCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-4-22-15(19)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)18-16(17)25/h9-10H,4-8H2,1-3H3,(H3,17,18,25).
What are the key properties of ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate?
ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate has a molecular weight of 372.44 g/mol, XLogP of 1.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate is sourced from PubChem (CID 169356168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).