1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea

C20H22F4N4O3S2 — CID 146617466

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
SMILESCC(C)(O)c1cc(F)c(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4C(F)(F)F)CCC3)s1
InChIInChI=1S/C20H22F4N4O3S2/c1-19(2,30)14-8-12(21)17(32-14)33(25,31)28-18(29)27-15-9-4-3-5-13(9)26-16-10(15)6-7-11(16)20(22,23)24/h8,11,30H,3-7H2,1-2H3,(H3,25,26,27,28,29,31)
InChIKeyGYOSOUSKPXFFBK-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.52
Rot. Bonds3

About 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea (PubChem CID 146617466) has the molecular formula C20H22F4N4O3S2 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
PubChem CID146617466
Molecular FormulaC20H22F4N4O3S2
Molecular Weight506.55 g/mol
Exact Mass506.11
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
SMILESCC(C)(O)c1cc(F)c(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4C(F)(F)F)CCC3)s1
InChIInChI=1S/C20H22F4N4O3S2/c1-19(2,30)14-8-12(21)17(32-14)33(25,31)28-18(29)27-15-9-4-3-5-13(9)26-16-10(15)6-7-11(16)20(22,23)24/h8,11,30H,3-7H2,1-2H3,(H3,25,26,27,28,29,31)
InChIKeyGYOSOUSKPXFFBK-UHFFFAOYSA-N
XLogP4.52
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea (CID 146617466) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea is CC(C)(O)c1cc(F)c(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4C(F)(F)F)CCC3)s1.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
The InChIKey is GYOSOUSKPXFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O3S2/c1-19(2,30)14-8-12(21)17(32-14)33(25,31)28-18(29)27-15-9-4-3-5-13(9)26-16-10(15)6-7-11(16)20(22,23)24/h8,11,30H,3-7H2,1-2H3,(H3,25,26,27,28,29,31).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea has a molecular weight of 506.55 g/mol, XLogP of 4.52, 3 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-[4-(trifluoromethyl)-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea is sourced from PubChem (CID 146617466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).