(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide

C11H13BrN2O2S — CID 72716152

IUPAC(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc2cc(OC)ccc2o1
InChIInChI=1S/C11H12N2O2S.BrH/c1-14-8-2-3-10-7(4-8)5-9(15-10)6-16-11(12)13;/h2-5H,6H2,1H3,(H3,12,13);1H
InChIKeyJSUQADQEHTWXQB-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.15
Rot. Bonds3

About (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide

(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide (PubChem CID 72716152) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide
PubChem CID72716152
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1cc2cc(OC)ccc2o1
InChIInChI=1S/C11H12N2O2S.BrH/c1-14-8-2-3-10-7(4-8)5-9(15-10)6-16-11(12)13;/h2-5H,6H2,1H3,(H3,12,13);1H
InChIKeyJSUQADQEHTWXQB-UHFFFAOYSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide?
The IUPAC name of (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide (CID 72716152) is (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide?
The canonical SMILES for (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1cc2cc(OC)ccc2o1.
What is the InChIKey of (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide?
The InChIKey is JSUQADQEHTWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S.BrH/c1-14-8-2-3-10-7(4-8)5-9(15-10)6-16-11(12)13;/h2-5H,6H2,1H3,(H3,12,13);1H.
What are the key properties of (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide?
(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide has a molecular weight of 317.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 72716152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).