1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

C20H26N6O2S — CID 146618985

IUPAC1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESCC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)n1
InChIInChI=1S/C20H26N6O2S/c1-12(2)26-11-7-16(24-26)29(21,28)25-19(27)23-17-13-4-3-5-15(13)22-18-14(17)6-8-20(18)9-10-20/h7,11-12H,3-6,8-10H2,1-2H3,(H3,21,22,23,25,27,28)
InChIKeyHQNJBONJIVJQAC-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.26
Rot. Bonds3

About 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (PubChem CID 146618985) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.

Molecular Properties

Compound Name1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
PubChem CID146618985
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESCC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)n1
InChIInChI=1S/C20H26N6O2S/c1-12(2)26-11-7-16(24-26)29(21,28)25-19(27)23-17-13-4-3-5-15(13)22-18-14(17)6-8-20(18)9-10-20/h7,11-12H,3-6,8-10H2,1-2H3,(H3,21,22,23,25,27,28)
InChIKeyHQNJBONJIVJQAC-UHFFFAOYSA-N
XLogP3.26
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea with MolForge

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Related Compounds

1-[amino-(7-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 146617485
1-[amino-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 146618506
1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 146617802
1-[[[tert-butyl(dimethyl)silyl]amino]-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 154662133
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610658
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146612068
1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146571308
CID 146617517
CID 146617517
3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide
CID 146618188
1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146618815
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The IUPAC name of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (CID 146618985) is 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.
What is the SMILES notation for 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The canonical SMILES for 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is CC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC42CC2)CCC3)n1.
What is the InChIKey of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The InChIKey is HQNJBONJIVJQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-12(2)26-11-7-16(24-26)29(21,28)25-19(27)23-17-13-4-3-5-15(13)22-18-14(17)6-8-20(18)9-10-20/h7,11-12H,3-6,8-10H2,1-2H3,(H3,21,22,23,25,27,28).
What are the key properties of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea has a molecular weight of 414.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is sourced from PubChem (CID 146618985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).