1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

C21H27FN4O4S2 — CID 146617524

IUPAC1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(C(C)(O)CO)cc2F)CCC1
InChIInChI=1S/C21H27FN4O4S2/c1-20(2)8-7-12-16(11-5-4-6-14(11)24-17(12)20)25-19(28)26-32(23,30)18-13(22)9-15(31-18)21(3,29)10-27/h9,27,29H,4-8,10H2,1-3H3,(H3,23,24,25,26,28,30)
InChIKeySVTOAVZDPJLTEL-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.13
Rot. Bonds4

About 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea

1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (PubChem CID 146617524) has the molecular formula C21H27FN4O4S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
PubChem CID146617524
Molecular FormulaC21H27FN4O4S2
Molecular Weight482.60 g/mol
Exact Mass482.15
IUPAC Name1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(C(C)(O)CO)cc2F)CCC1
InChIInChI=1S/C21H27FN4O4S2/c1-20(2)8-7-12-16(11-5-4-6-14(11)24-17(12)20)25-19(28)26-32(23,30)18-13(22)9-15(31-18)21(3,29)10-27/h9,27,29H,4-8,10H2,1-3H3,(H3,23,24,25,26,28,30)
InChIKeySVTOAVZDPJLTEL-UHFFFAOYSA-N
XLogP3.13
TPSA137.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea with MolForge

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Related Compounds

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CID 146617455
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CID 146617456
CID 146617466
CID 146617466
CID 146617476
CID 146617476
CID 146617505
CID 146617505
CID 146617523
CID 146617523
CID 146617537
CID 146617537
CID 146617543
CID 146617543
CID 146617617
CID 146617617
CID 146617654
CID 146617654

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The IUPAC name of 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (CID 146617524) is 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The canonical SMILES for 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is CC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2sc(C(C)(O)CO)cc2F)CCC1.
What is the InChIKey of 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
The InChIKey is SVTOAVZDPJLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S2/c1-20(2)8-7-12-16(11-5-4-6-14(11)24-17(12)20)25-19(28)26-32(23,30)18-13(22)9-15(31-18)21(3,29)10-27/h9,27,29H,4-8,10H2,1-3H3,(H3,23,24,25,26,28,30).
What are the key properties of 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea has a molecular weight of 482.60 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[5-(1,2-dihydroxypropan-2-yl)-3-fluorothiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea is sourced from PubChem (CID 146617524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).