1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea

C23H28N4O2S — CID 163788167

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea
SMILESCN1CCc2cc(S(=O)NN(C(N)=O)c3c4c(cc5c3CCC5)CCC4)ccc2C1
InChIInChI=1S/C23H28N4O2S/c1-26-11-10-15-13-19(9-8-18(15)14-26)30(29)25-27(23(24)28)22-20-6-2-4-16(20)12-17-5-3-7-21(17)22/h8-9,12-13,25H,2-7,10-11,14H2,1H3,(H2,24,28)
InChIKeyMUIXXDFCCQHELZ-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.76
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea (PubChem CID 163788167) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea
PubChem CID163788167
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea
SMILESCN1CCc2cc(S(=O)NN(C(N)=O)c3c4c(cc5c3CCC5)CCC4)ccc2C1
InChIInChI=1S/C23H28N4O2S/c1-26-11-10-15-13-19(9-8-18(15)14-26)30(29)25-27(23(24)28)22-20-6-2-4-16(20)12-17-5-3-7-21(17)22/h8-9,12-13,25H,2-7,10-11,14H2,1H3,(H2,24,28)
InChIKeyMUIXXDFCCQHELZ-UHFFFAOYSA-N
XLogP2.76
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea (CID 163788167) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea is CN1CCc2cc(S(=O)NN(C(N)=O)c3c4c(cc5c3CCC5)CCC4)ccc2C1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea?
The InChIKey is MUIXXDFCCQHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-26-11-10-15-13-19(9-8-18(15)14-26)30(29)25-27(23(24)28)22-20-6-2-4-16(20)12-17-5-3-7-21(17)22/h8-9,12-13,25H,2-7,10-11,14H2,1H3,(H2,24,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea has a molecular weight of 424.57 g/mol, XLogP of 2.76, 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)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfinylamino]urea is sourced from PubChem (CID 163788167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).