1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea

C23H31N5O3S2 — CID 146450723

About 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea (PubChem CID 146450723) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea
• PubChem CID: 146450723
• Molecular Formula: C23H31N5O3S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea
• SMILES: CC(C)c1nn(-c2ccccc2)c(C(C)C)c1NC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1
• InChI: InChI=1S/C23H31N5O3S2/c1-14(2)19-20(21(15(3)4)28(26-19)17-10-8-7-9-11-17)25-22(29)27-33(24,31)18-12-16(13-32-18)23(5,6)30/h7-15,30H,1-6H3,(H3,24,25,27,29,31)
• InChIKey: QOEXKFJLBCQSAB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea?

The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea (CID 146450723) is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea.

What is the SMILES notation for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea?

The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea is CC(C)c1nn(-c2ccccc2)c(C(C)C)c1NC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1.

What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea?

The InChIKey is QOEXKFJLBCQSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-14(2)19-20(21(15(3)4)28(26-19)17-10-8-7-9-11-17)25-22(29)27-33(24,31)18-12-16(13-32-18)23(5,6)30/h7-15,30H,1-6H3,(H3,24,25,27,29,31).

What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea?

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea has a molecular weight of 489.67 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[1-phenyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea is sourced from PubChem (CID 146450723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).