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

C20H27N5O4S2 — CID 146617934

IUPAC1-[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
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnc(C(C)(O)CO)s2)CCC1
InChIInChI=1S/C20H27N5O4S2/c1-19(2)8-7-12-15(11-5-4-6-13(11)23-16(12)19)24-18(27)25-31(21,29)14-9-22-17(30-14)20(3,28)10-26/h9,26,28H,4-8,10H2,1-3H3,(H3,21,23,24,25,27,29)
InChIKeyIRFUYCGMMLBYSO-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.38
Rot. Bonds4

About 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

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 (PubChem CID 146617934) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146617934
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC Name1-[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
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnc(C(C)(O)CO)s2)CCC1
InChIInChI=1S/C20H27N5O4S2/c1-19(2)8-7-12-15(11-5-4-6-13(11)23-16(12)19)24-18(27)25-31(21,29)14-9-22-17(30-14)20(3,28)10-26/h9,26,28H,4-8,10H2,1-3H3,(H3,21,23,24,25,27,29)
InChIKeyIRFUYCGMMLBYSO-UHFFFAOYSA-N
XLogP2.38
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnc(C(C)(O)CO)s2)CCC1.
What is the InChIKey of 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?
The InChIKey is IRFUYCGMMLBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c1-19(2)8-7-12-15(11-5-4-6-13(11)23-16(12)19)24-18(27)25-31(21,29)14-9-22-17(30-14)20(3,28)10-26/h9,26,28H,4-8,10H2,1-3H3,(H3,21,23,24,25,27,29).
What are the key properties of 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?
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 has a molecular weight of 465.60 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146617934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).