[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea

C9H14FN3O3S2 — CID 146617433

IUPAC[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
SMILESCNS(=O)(=NC(N)=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C9H14FN3O3S2/c1-9(2,15)6-4-5(10)7(17-6)18(16,12-3)13-8(11)14/h4,15H,1-3H3,(H3,11,12,13,14,16)
InChIKeyUBVPKUWFJDQQTP-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.15
Rot. Bonds3

About [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea

[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea (PubChem CID 146617433) has the molecular formula C9H14FN3O3S2 and a molecular weight of 295.36 g/mol. Its IUPAC name is [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
PubChem CID146617433
Molecular FormulaC9H14FN3O3S2
Molecular Weight295.36 g/mol
Exact Mass295.05
IUPAC Name[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
SMILESCNS(=O)(=NC(N)=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C9H14FN3O3S2/c1-9(2,15)6-4-5(10)7(17-6)18(16,12-3)13-8(11)14/h4,15H,1-3H3,(H3,11,12,13,14,16)
InChIKeyUBVPKUWFJDQQTP-UHFFFAOYSA-N
XLogP1.15
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
The IUPAC name of [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea (CID 146617433) is [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea is CNS(=O)(=NC(N)=O)c1sc(C(C)(C)O)cc1F.
What is the InChIKey of [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
The InChIKey is UBVPKUWFJDQQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O3S2/c1-9(2,15)6-4-5(10)7(17-6)18(16,12-3)13-8(11)14/h4,15H,1-3H3,(H3,11,12,13,14,16).
What are the key properties of [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?
[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea has a molecular weight of 295.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 146617433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).