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

C21H28N4O4S2 — CID 146618297

IUPAC1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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(C)(=O)c2cnc(C(C)(O)CO)s2)CCC1
InChIInChI=1S/C21H28N4O4S2/c1-20(2)9-8-13-16(12-6-5-7-14(12)23-17(13)20)24-19(27)25-31(4,29)15-10-22-18(30-15)21(3,28)11-26/h10,26,28H,5-9,11H2,1-4H3,(H,23,24,27)
InChIKeyBZEKUSPTULTRIR-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.14
Rot. Bonds4

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

1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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 146618297) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
PubChem CID146618297
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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(C)(=O)c2cnc(C(C)(O)CO)s2)CCC1
InChIInChI=1S/C21H28N4O4S2/c1-20(2)9-8-13-16(12-6-5-7-14(12)23-17(13)20)24-19(27)25-31(4,29)15-10-22-18(30-15)21(3,28)11-26/h10,26,28H,5-9,11H2,1-4H3,(H,23,24,27)
InChIKeyBZEKUSPTULTRIR-UHFFFAOYSA-N
XLogP3.14
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-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 146617934
1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-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 167336953
1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-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 154662167
1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 175994523
N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide
CID 167358976
1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146571541
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluoroethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 167337029
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618170
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4-ethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618563
1-[amino-(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 146617737
N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide
CID 146618189
1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
CID 146618768

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea (CID 146618297) is 1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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(C)(=O)c2cnc(C(C)(O)CO)s2)CCC1.
What is the InChIKey of 1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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 BZEKUSPTULTRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-20(2)9-8-13-16(12-6-5-7-14(12)23-17(13)20)24-19(27)25-31(4,29)15-10-22-18(30-15)21(3,28)11-26/h10,26,28H,5-9,11H2,1-4H3,(H,23,24,27).
What are the key properties of 1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea?
1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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 464.61 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-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 146618297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).