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

C22H28N4O2S — CID 137453117

IUPAC1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)Cc1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C22H28N4O2S/c1-14(2)11-17-9-10-18(13-24-17)29(23,28)26-22(27)25-21-19-7-3-5-15(19)12-16-6-4-8-20(16)21/h9-10,12-14H,3-8,11H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyKUFZBWLWUQREFZ-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.19
Rot. Bonds4

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

1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137453117) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137453117
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)Cc1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C22H28N4O2S/c1-14(2)11-17-9-10-18(13-24-17)29(23,28)26-22(27)25-21-19-7-3-5-15(19)12-16-6-4-8-20(16)21/h9-10,12-14H,3-8,11H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyKUFZBWLWUQREFZ-UHFFFAOYSA-N
XLogP4.19
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137453117) is 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)Cc1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is KUFZBWLWUQREFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-14(2)11-17-9-10-18(13-24-17)29(23,28)26-22(27)25-21-19-7-3-5-15(19)12-16-6-4-8-20(16)21/h9-10,12-14H,3-8,11H2,1-2H3,(H3,23,25,26,27,28).
What are the key properties of 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 412.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[6-(2-methylpropyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137453117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).