3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea

C12H15FN2O2S — CID 87494138

IUPAC3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea
SMILESO=C(NC1CCc2c(F)cccc21)N(S)CCO
InChIInChI=1S/C12H15FN2O2S/c13-10-3-1-2-9-8(10)4-5-11(9)14-12(17)15(18)6-7-16/h1-3,11,16,18H,4-7H2,(H,14,17)
InChIKeyCQOZAMRUTXKYQH-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.66
Rot. Bonds3

About 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea

3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea (PubChem CID 87494138) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea
PubChem CID87494138
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea
SMILESO=C(NC1CCc2c(F)cccc21)N(S)CCO
InChIInChI=1S/C12H15FN2O2S/c13-10-3-1-2-9-8(10)4-5-11(9)14-12(17)15(18)6-7-16/h1-3,11,16,18H,4-7H2,(H,14,17)
InChIKeyCQOZAMRUTXKYQH-UHFFFAOYSA-N
XLogP1.66
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Indan-1-yl-urea 3-formaldehyde
CID 13953789
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71864356
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoroethyl)urea
CID 24983548
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051105
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoroethyl)urea
CID 25051106
1-(2-fluoroethyl)-3-(3-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051107
1-(2-fluoroethyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051108
1-(2-fluoroethyl)-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051109
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051266
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051271
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051274
1-(2-fluoroethyl)-3-(7-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051429

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea?
The IUPAC name of 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea (CID 87494138) is 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea.
What is the SMILES notation for 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea?
The canonical SMILES for 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea is O=C(NC1CCc2c(F)cccc21)N(S)CCO.
What is the InChIKey of 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea?
The InChIKey is CQOZAMRUTXKYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c13-10-3-1-2-9-8(10)4-5-11(9)14-12(17)15(18)6-7-16/h1-3,11,16,18H,4-7H2,(H,14,17).
What are the key properties of 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea?
3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea has a molecular weight of 270.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-sulfanylurea is sourced from PubChem (CID 87494138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).