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

C₂₀H₂₉N₅O₃S₂ — CID 146611456

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

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146611456) has the molecular formula C₂₀H₂₉N₅O₃S₂ and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 146611456
• Molecular Formula: C₂₀H₂₉N₅O₃S₂
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.17
• IUPAC Name: 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
• SMILES: C=Nc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1
• InChI: InChI=1S/C20H29N5O3S2/c1-11(2)14-8-13(22-7)9-15(12(3)4)17(14)24-19(26)25-30(21,28)16-10-23-18(29-16)20(5,6)27/h8-12,27H,7H2,1-6H3,(H3,21,24,25,26,28)
• InChIKey: KKRFTSRYYBIPGV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea (CID 146611456) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea.

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

The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea is C=Nc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1.

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

The InChIKey is KKRFTSRYYBIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-11(2)14-8-13(22-7)9-15(12(3)4)17(14)24-19(26)25-30(21,28)16-10-23-18(29-16)20(5,6)27/h8-12,27H,7H2,1-6H3,(H3,21,24,25,26,28).

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

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 451.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146611456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146611456 — identifiers, structure, computed properties (public domain)

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