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

C21H25FN6O3S2 — CID 167370931

IUPAC1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(=O)N=S(=O)(NC#N)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H25FN6O3S2/c1-11(2)14-7-13(8-23)17(22)16(12(3)4)18(14)27-20(29)28-33(31,26-10-24)15-9-25-19(32-15)21(5,6)30/h7,9,11-12,30H,1-6H3,(H2,26,27,28,29,31)
InChIKeyUNQSDXBUAPVWCH-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.67
Rot. Bonds6

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

1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 167370931) has the molecular formula C21H25FN6O3S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID167370931
Molecular FormulaC21H25FN6O3S2
Molecular Weight492.60 g/mol
Exact Mass492.14
IUPAC Name1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(=O)N=S(=O)(NC#N)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H25FN6O3S2/c1-11(2)14-7-13(8-23)17(22)16(12(3)4)18(14)27-20(29)28-33(31,26-10-24)15-9-25-19(32-15)21(5,6)30/h7,9,11-12,30H,1-6H3,(H2,26,27,28,29,31)
InChIKeyUNQSDXBUAPVWCH-UHFFFAOYSA-N
XLogP4.67
TPSA151.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 167370931) is 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(=O)N=S(=O)(NC#N)c1cnc(C(C)(C)O)s1.
What is the InChIKey of 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is UNQSDXBUAPVWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3S2/c1-11(2)14-7-13(8-23)17(22)16(12(3)4)18(14)27-20(29)28-33(31,26-10-24)15-9-25-19(32-15)21(5,6)30/h7,9,11-12,30H,1-6H3,(H2,26,27,28,29,31).
What are the key properties of 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 492.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 167370931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).