1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea

C10H12N2O2S — CID 141036083

IUPAC1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea
SMILESCCN(C(N)=S)c1ccc2cc1OCO2
InChIInChI=1S/C10H12N2O2S/c1-2-12(10(11)15)8-4-3-7-5-9(8)14-6-13-7/h3-5H,2,6H2,1H3,(H2,11,15)
InChIKeySBDYORGRMREECN-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.49
Rot. Bonds2

About 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea

1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea (PubChem CID 141036083) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea.

Molecular Properties

Compound Name1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea
PubChem CID141036083
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea
SMILESCCN(C(N)=S)c1ccc2cc1OCO2
InChIInChI=1S/C10H12N2O2S/c1-2-12(10(11)15)8-4-3-7-5-9(8)14-6-13-7/h3-5H,2,6H2,1H3,(H2,11,15)
InChIKeySBDYORGRMREECN-UHFFFAOYSA-N
XLogP1.49
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-propan-2-yl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-amine
CID 167471712
1-[4-[[4-[carbamothioyl(ethyl)amino]phenyl]methyl]phenyl]-1-ethylthiourea
CID 19693287
3-(1,3-benzodioxol-5-ylamino)butanethioamide
CID 82084106
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
6-(oxiran-2-ylmethoxy)-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene
CID 155797361
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea
CID 173341662
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
CID 87591316
CID 87591316
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
CID 63673700
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea?
The IUPAC name of 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea (CID 141036083) is 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea.
What is the SMILES notation for 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea?
The canonical SMILES for 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea is CCN(C(N)=S)c1ccc2cc1OCO2.
What is the InChIKey of 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea?
The InChIKey is SBDYORGRMREECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-12(10(11)15)8-4-3-7-5-9(8)14-6-13-7/h3-5H,2,6H2,1H3,(H2,11,15).
What are the key properties of 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea?
1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea has a molecular weight of 224.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-1-ethylthiourea is sourced from PubChem (CID 141036083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).