1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea

C19H20N6O5S2 — CID 146612096

About 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea

1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea (PubChem CID 146612096) has the molecular formula C19H20N6O5S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
• PubChem CID: 146612096
• Molecular Formula: C19H20N6O5S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.09
• IUPAC Name: 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
• SMILES: NS(=O)(=NC(=O)Nc1c(-c2ccncn2)ccc2c1CCC2)c1cnc(C(O)(O)CO)s1
• InChI: InChI=1S/C19H20N6O5S2/c20-32(30,15-8-22-17(31-15)19(28,29)9-26)25-18(27)24-16-12-3-1-2-11(12)4-5-13(16)14-6-7-21-10-23-14/h4-8,10,26,28-29H,1-3,9H2,(H3,20,24,25,27,30)
• InChIKey: AYRGABHJUMCOQI-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 183.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?

The IUPAC name of 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea (CID 146612096) is 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea.

What is the SMILES notation for 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?

The canonical SMILES for 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea is NS(=O)(=NC(=O)Nc1c(-c2ccncn2)ccc2c1CCC2)c1cnc(C(O)(O)CO)s1.

What is the InChIKey of 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?

The InChIKey is AYRGABHJUMCOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S2/c20-32(30,15-8-22-17(31-15)19(28,29)9-26)25-18(27)24-16-12-3-1-2-11(12)4-5-13(16)14-6-7-21-10-23-14/h4-8,10,26,28-29H,1-3,9H2,(H3,20,24,25,27,30).

What are the key properties of 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?

1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea has a molecular weight of 476.54 g/mol, XLogP of 1.15, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-oxo-[2-(1,1,2-trihydroxyethyl)-1,3-thiazol-5-yl]-λ6-sulfanylidene]-3-(5-pyrimidin-4-yl-2,3-dihydro-1H-inden-4-yl)urea is sourced from PubChem (CID 146612096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).