1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea

C20H27N3O2S — CID 142529651

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
SMILESCN1CC2(CC(S(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)C1
InChIInChI=1S/C20H27N3O2S/c1-23-11-20(12-23)9-15(10-20)26(25)22-19(24)21-18-16-6-2-4-13(16)8-14-5-3-7-17(14)18/h8,15H,2-7,9-12H2,1H3,(H2,21,22,24)
InChIKeyDZQGALUFULCWSZ-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.54
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea (PubChem CID 142529651) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
PubChem CID142529651
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
SMILESCN1CC2(CC(S(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)C1
InChIInChI=1S/C20H27N3O2S/c1-23-11-20(12-23)9-15(10-20)26(25)22-19(24)21-18-16-6-2-4-13(16)8-14-5-3-7-17(14)18/h8,15H,2-7,9-12H2,1H3,(H2,21,22,24)
InChIKeyDZQGALUFULCWSZ-UHFFFAOYSA-N
XLogP2.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1-hydroxypropan-2-yl)azetidin-3-yl]sulfinylurea
CID 142513156
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-yl)azetidin-3-yl]sulfinylurea
CID 142513151
1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513206
1-[1-(cyclohexylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403881
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
CID 138532561
CID 175744129
CID 175744129
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea
CID 142587954
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxybutyl)pyrazol-3-yl]sulfinylurea
CID 142587935

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea (CID 142529651) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea is CN1CC2(CC(S(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)C1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea?
The InChIKey is DZQGALUFULCWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-23-11-20(12-23)9-15(10-20)26(25)22-19(24)21-18-16-6-2-4-13(16)8-14-5-3-7-17(14)18/h8,15H,2-7,9-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea has a molecular weight of 373.52 g/mol, XLogP of 2.54, 3 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-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea is sourced from PubChem (CID 142529651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).