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

C19H27FN4O3S2 — CID 146515212

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
SMILESCC(C)c1cncc(C(C)C)c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C19H27FN4O3S2/c1-10(2)12-8-22-9-13(11(3)4)16(12)23-18(25)24-29(21,27)17-14(20)7-15(28-17)19(5,6)26/h7-11,26H,1-6H3,(H3,21,22,23,24,25,27)
InChIKeySQPCRMPTSZAWTG-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.69
Rot. Bonds5

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

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea (PubChem CID 146515212) has the molecular formula C19H27FN4O3S2 and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
PubChem CID146515212
Molecular FormulaC19H27FN4O3S2
Molecular Weight442.58 g/mol
Exact Mass442.15
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
SMILESCC(C)c1cncc(C(C)C)c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C19H27FN4O3S2/c1-10(2)12-8-22-9-13(11(3)4)16(12)23-18(25)24-29(21,27)17-14(20)7-15(28-17)19(5,6)26/h7-11,26H,1-6H3,(H3,21,22,23,24,25,27)
InChIKeySQPCRMPTSZAWTG-UHFFFAOYSA-N
XLogP4.69
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.69
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-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea (CID 146515212) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea is CC(C)c1cncc(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-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The InChIKey is SQPCRMPTSZAWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3S2/c1-10(2)12-8-22-9-13(11(3)4)16(12)23-18(25)24-29(21,27)17-14(20)7-15(28-17)19(5,6)26/h7-11,26H,1-6H3,(H3,21,22,23,24,25,27).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea has a molecular weight of 442.58 g/mol, XLogP of 4.69, 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-[3,5-di(propan-2-yl)-4-pyridinyl]urea is sourced from PubChem (CID 146515212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).