1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea

C21H28N4O3S2 — CID 146450733

About 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea

1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146450733) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 146450733
• Molecular Formula: C21H28N4O3S2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)s1
• InChI: InChI=1S/C21H28N4O3S2/c1-12(2)15-9-14(11-22)10-16(13(3)4)19(15)24-20(26)25-30(23,28)18-8-7-17(29-18)21(5,6)27/h7-10,12-13,27H,1-6H3,(H3,23,24,25,26,28)
• InChIKey: NANPYFFLPPOXKC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea (CID 146450733) is 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)s1.

What is the InChIKey of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is NANPYFFLPPOXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-12(2)15-9-14(11-22)10-16(13(3)4)19(15)24-20(26)25-30(23,28)18-8-7-17(29-18)21(5,6)27/h7-10,12-13,27H,1-6H3,(H3,23,24,25,26,28).

What are the key properties of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?

1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 448.61 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146450733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).