1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea

C12H23N3S — CID 115571037

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C12H23N3S/c1-9(2)7-13-12(16)14-11-8-15-5-3-10(11)4-6-15/h9-11H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyIJSSTIJGKMCWPD-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.20
Rot. Bonds3

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea (PubChem CID 115571037) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
PubChem CID115571037
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C12H23N3S/c1-9(2)7-13-12(16)14-11-8-15-5-3-10(11)4-6-15/h9-11H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyIJSSTIJGKMCWPD-UHFFFAOYSA-N
XLogP1.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
CID 115571033
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea
CID 115571035
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
CID 5024760
1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
CID 118728052
1-(1-ethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 17264003
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
CID 61173160
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 115647028
(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962152
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea (CID 115571037) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea?
The InChIKey is IJSSTIJGKMCWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-9(2)7-13-12(16)14-11-8-15-5-3-10(11)4-6-15/h9-11H,3-8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea has a molecular weight of 241.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115571037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).