1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea

C11H13FN2O2S2 — CID 87421292

IUPAC1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea
SMILESO=C(NCCO)N(S)C1CSc2c(F)cccc21
InChIInChI=1S/C11H13FN2O2S2/c12-8-3-1-2-7-9(6-18-10(7)8)14(17)11(16)13-4-5-15/h1-3,9,15,17H,4-6H2,(H,13,16)
InChIKeyPLXPQYGCTAWYTM-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.82
Rot. Bonds3

About 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea

1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea (PubChem CID 87421292) has the molecular formula C11H13FN2O2S2 and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea
PubChem CID87421292
Molecular FormulaC11H13FN2O2S2
Molecular Weight288.37 g/mol
Exact Mass288.04
IUPAC Name1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea
SMILESO=C(NCCO)N(S)C1CSc2c(F)cccc21
InChIInChI=1S/C11H13FN2O2S2/c12-8-3-1-2-7-9(6-18-10(7)8)14(17)11(16)13-4-5-15/h1-3,9,15,17H,4-6H2,(H,13,16)
InChIKeyPLXPQYGCTAWYTM-UHFFFAOYSA-N
XLogP1.82
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea?
The IUPAC name of 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea (CID 87421292) is 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea.
What is the SMILES notation for 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea?
The canonical SMILES for 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea is O=C(NCCO)N(S)C1CSc2c(F)cccc21.
What is the InChIKey of 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea?
The InChIKey is PLXPQYGCTAWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S2/c12-8-3-1-2-7-9(6-18-10(7)8)14(17)11(16)13-4-5-15/h1-3,9,15,17H,4-6H2,(H,13,16).
What are the key properties of 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea?
1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea has a molecular weight of 288.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea is sourced from PubChem (CID 87421292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).