1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea

C13H13FN2O2S — CID 137453041

IUPAC1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
SMILESO=S=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C13H13FN2O2S/c14-11-7-3-1-5-9(7)12(15-13(17)16-19-18)10-6-2-4-8(10)11/h1-6H2,(H,15,17)
InChIKeyTXMWOIKEHSNURA-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.73
Rot. Bonds1

About 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea (PubChem CID 137453041) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea.

Molecular Properties

Compound Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
PubChem CID137453041
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
SMILESO=S=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C13H13FN2O2S/c14-11-7-3-1-5-9(7)12(15-13(17)16-19-18)10-6-2-4-8(10)11/h1-6H2,(H,15,17)
InChIKeyTXMWOIKEHSNURA-UHFFFAOYSA-N
XLogP2.73
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea?
The IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea (CID 137453041) is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea.
What is the SMILES notation for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea?
The canonical SMILES for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea is O=S=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2.
What is the InChIKey of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea?
The InChIKey is TXMWOIKEHSNURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-11-7-3-1-5-9(7)12(15-13(17)16-19-18)10-6-2-4-8(10)11/h1-6H2,(H,15,17).
What are the key properties of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea?
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea has a molecular weight of 280.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea is sourced from PubChem (CID 137453041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).