1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea

C17H21N5O2S — CID 146612068

IUPAC1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
SMILESCCn1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CC4)CCC3)n1
InChIInChI=1S/C17H21N5O2S/c1-2-22-9-8-15(20-22)25(18,24)21-17(23)19-16-13-5-3-4-11(13)10-12-6-7-14(12)16/h8-10H,2-7H2,1H3,(H3,18,19,21,23,24)
InChIKeyBNRUSHOWKZNWQJ-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.42
Rot. Bonds3

About 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea

1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea (PubChem CID 146612068) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea.

Molecular Properties

Compound Name1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
PubChem CID146612068
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
SMILESCCn1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CC4)CCC3)n1
InChIInChI=1S/C17H21N5O2S/c1-2-22-9-8-15(20-22)25(18,24)21-17(23)19-16-13-5-3-4-11(13)10-12-6-7-14(12)16/h8-10H,2-7H2,1H3,(H3,18,19,21,23,24)
InChIKeyBNRUSHOWKZNWQJ-UHFFFAOYSA-N
XLogP2.42
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610748
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-(2,2-dimethyl-3,4-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370152
1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453124
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
2-(1-ethyltriazol-4-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 164995489
1-[amino-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310
ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate
CID 177065731
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348310

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
The IUPAC name of 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) is 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea.
What is the SMILES notation for 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
The canonical SMILES for 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea is CCn1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CC4)CCC3)n1.
What is the InChIKey of 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
The InChIKey is BNRUSHOWKZNWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-2-22-9-8-15(20-22)25(18,24)21-17(23)19-16-13-5-3-4-11(13)10-12-6-7-14(12)16/h8-10H,2-7H2,1H3,(H3,18,19,21,23,24).
What are the key properties of 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea has a molecular weight of 359.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea is sourced from PubChem (CID 146612068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).