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

C19H26F2N4O3S2 — CID 146571461

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCC(C)c1ncc(F)c(C(C)C)c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C19H26F2N4O3S2/c1-9(2)14-12(21)8-23-15(10(3)4)16(14)24-18(26)25-30(22,28)17-11(20)7-13(29-17)19(5,6)27/h7-10,27H,1-6H3,(H3,22,24,25,26,28)
InChIKeyOSQOWJPNYDFRSH-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.83
Rot. Bonds5

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

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea (PubChem CID 146571461) has the molecular formula C19H26F2N4O3S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea
PubChem CID146571461
Molecular FormulaC19H26F2N4O3S2
Molecular Weight460.57 g/mol
Exact Mass460.14
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCC(C)c1ncc(F)c(C(C)C)c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C19H26F2N4O3S2/c1-9(2)14-12(21)8-23-15(10(3)4)16(14)24-18(26)25-30(22,28)17-11(20)7-13(29-17)19(5,6)27/h7-10,27H,1-6H3,(H3,22,24,25,26,28)
InChIKeyOSQOWJPNYDFRSH-UHFFFAOYSA-N
XLogP4.83
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea (CID 146571461) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea is CC(C)c1ncc(F)c(C(C)C)c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The InChIKey is OSQOWJPNYDFRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O3S2/c1-9(2)14-12(21)8-23-15(10(3)4)16(14)24-18(26)25-30(22,28)17-11(20)7-13(29-17)19(5,6)27/h7-10,27H,1-6H3,(H3,22,24,25,26,28).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea has a molecular weight of 460.57 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 146571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).