1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea

C16H23N3S — CID 3217769

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea
SMILESCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H23N3S/c1-17-16(20)18-13-9-14-7-8-15(10-13)19(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H2,17,18,20)
InChIKeyRPIICGOLJULWKG-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.28
Rot. Bonds3

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea (PubChem CID 3217769) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea
PubChem CID3217769
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea
SMILESCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H23N3S/c1-17-16(20)18-13-9-14-7-8-15(10-13)19(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H2,17,18,20)
InChIKeyRPIICGOLJULWKG-UHFFFAOYSA-N
XLogP2.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea (CID 3217769) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea is CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea?
The InChIKey is RPIICGOLJULWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-17-16(20)18-13-9-14-7-8-15(10-13)19(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H2,17,18,20).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea has a molecular weight of 289.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylthiourea is sourced from PubChem (CID 3217769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).