1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea

C20H19F3N2O3S — CID 145139537

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)28-14-6-3-7-15(11-14)29(27)25-19(26)24-18-16-8-1-4-12(16)10-13-5-2-9-17(13)18/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,24,25,26)
InChIKeyHBHFWXQJAZGUOF-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.41
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea (PubChem CID 145139537) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea
PubChem CID145139537
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)28-14-6-3-7-15(11-14)29(27)25-19(26)24-18-16-8-1-4-12(16)10-13-5-2-9-17(13)18/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,24,25,26)
InChIKeyHBHFWXQJAZGUOF-UHFFFAOYSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea (CID 145139537) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea?
The InChIKey is HBHFWXQJAZGUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c21-20(22,23)28-14-6-3-7-15(11-14)29(27)25-19(26)24-18-16-8-1-4-12(16)10-13-5-2-9-17(13)18/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,24,25,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea has a molecular weight of 424.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea is sourced from PubChem (CID 145139537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).