1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea

C17H24N2O5S — CID 59343157

IUPAC1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea
SMILESOC1C2OCCCOC(C(CNC(=S)NCc3ccccc3)O2)C1O
InChIInChI=1S/C17H24N2O5S/c20-13-14(21)16-23-8-4-7-22-15(13)12(24-16)10-19-17(25)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-16,20-21H,4,7-10H2,(H2,18,19,25)
InChIKeyUCCNAHJFBYSCDT-UHFFFAOYSA-N
MW368.46 g/mol
LogP-0.10
Rot. Bonds4

About 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea

1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea (PubChem CID 59343157) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea
PubChem CID59343157
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea
SMILESOC1C2OCCCOC(C(CNC(=S)NCc3ccccc3)O2)C1O
InChIInChI=1S/C17H24N2O5S/c20-13-14(21)16-23-8-4-7-22-15(13)12(24-16)10-19-17(25)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-16,20-21H,4,7-10H2,(H2,18,19,25)
InChIKeyUCCNAHJFBYSCDT-UHFFFAOYSA-N
XLogP-0.10
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea (CID 59343157) is 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea is OC1C2OCCCOC(C(CNC(=S)NCc3ccccc3)O2)C1O.
What is the InChIKey of 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea?
The InChIKey is UCCNAHJFBYSCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c20-13-14(21)16-23-8-4-7-22-15(13)12(24-16)10-19-17(25)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-16,20-21H,4,7-10H2,(H2,18,19,25).
What are the key properties of 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea?
1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea has a molecular weight of 368.46 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]thiourea is sourced from PubChem (CID 59343157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).