ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide

C14H17BrN2O4S — CID 131882913

IUPACethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c(CNC(N)=S)oc2ccc(OC)cc12
InChIInChI=1S/C14H16N2O4S.BrH/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21;/h4-6H,3,7H2,1-2H3,(H3,15,16,21);1H
InChIKeyFIYQFPDHPIRPPA-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide

ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide (PubChem CID 131882913) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
PubChem CID131882913
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Nameethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c(CNC(N)=S)oc2ccc(OC)cc12
InChIInChI=1S/C14H16N2O4S.BrH/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21;/h4-6H,3,7H2,1-2H3,(H3,15,16,21);1H
InChIKeyFIYQFPDHPIRPPA-UHFFFAOYSA-N
XLogP2.53
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
The IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide (CID 131882913) is ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide is Br.CCOC(=O)c1c(CNC(N)=S)oc2ccc(OC)cc12.
What is the InChIKey of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
The InChIKey is FIYQFPDHPIRPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.BrH/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21;/h4-6H,3,7H2,1-2H3,(H3,15,16,21);1H.
What are the key properties of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide has a molecular weight of 389.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide is sourced from PubChem (CID 131882913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).