1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H23N5O2S — CID 137453051

IUPAC1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCn1ncc2cc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)ccc21
InChIInChI=1S/C21H23N5O2S/c1-26-19-9-8-16(11-15(19)12-23-26)29(22,28)25-21(27)24-20-17-6-2-4-13(17)10-14-5-3-7-18(14)20/h8-12H,2-7H2,1H3,(H3,22,24,25,27,28)
InChIKeyRFIMYHJYGWMCTK-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.48
Rot. Bonds2

About 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137453051) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137453051
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCn1ncc2cc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)ccc21
InChIInChI=1S/C21H23N5O2S/c1-26-19-9-8-16(11-15(19)12-23-26)29(22,28)25-21(27)24-20-17-6-2-4-13(17)10-14-5-3-7-18(14)20/h8-12H,2-7H2,1H3,(H3,22,24,25,27,28)
InChIKeyRFIMYHJYGWMCTK-UHFFFAOYSA-N
XLogP3.48
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137453051) is 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is Cn1ncc2cc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)ccc21.
What is the InChIKey of 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is RFIMYHJYGWMCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-26-19-9-8-16(11-15(19)12-23-26)29(22,28)25-21(27)24-20-17-6-2-4-13(17)10-14-5-3-7-18(14)20/h8-12H,2-7H2,1H3,(H3,22,24,25,27,28).
What are the key properties of 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 409.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(1-methylindazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137453051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).