1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C25H33N5O2S — CID 156857577

IUPAC1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN/C(=C1/CN2CCC(CC2)/C1=N\C1CC1)S(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H33N5O2S/c26-24(21-14-30-11-9-15(10-12-30)22(21)27-18-7-8-18)33(32)29-25(31)28-23-19-5-1-3-16(19)13-17-4-2-6-20(17)23/h13,15,18H,1-12,14,26H2,(H2,28,29,31)/b24-21+,27-22+
InChIKeyYBFSOAYIFKBQNN-ZJOIRONNSA-N
MW467.64 g/mol
LogP2.95
Rot. Bonds4

About 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 156857577) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID156857577
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN/C(=C1/CN2CCC(CC2)/C1=N\C1CC1)S(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H33N5O2S/c26-24(21-14-30-11-9-15(10-12-30)22(21)27-18-7-8-18)33(32)29-25(31)28-23-19-5-1-3-16(19)13-17-4-2-6-20(17)23/h13,15,18H,1-12,14,26H2,(H2,28,29,31)/b24-21+,27-22+
InChIKeyYBFSOAYIFKBQNN-ZJOIRONNSA-N
XLogP2.95
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

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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
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-(oxetan-3-yl)azetidin-3-yl]sulfinylurea
CID 142513151
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-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
CID 175724097
CID 175724097

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 156857577) is 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N/C(=C1/CN2CCC(CC2)/C1=N\C1CC1)S(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is YBFSOAYIFKBQNN-ZJOIRONNSA-N. The full InChI is InChI=1S/C25H33N5O2S/c26-24(21-14-30-11-9-15(10-12-30)22(21)27-18-7-8-18)33(32)29-25(31)28-23-19-5-1-3-16(19)13-17-4-2-6-20(17)23/h13,15,18H,1-12,14,26H2,(H2,28,29,31)/b24-21+,27-22+.
What are the key properties of 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 467.64 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-amino-(4-cyclopropylimino-1-azabicyclo[3.2.2]nonan-3-ylidene)methyl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 156857577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).