1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea

C12H23N3S — CID 115571033

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
SMILESCCCCNC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C12H23N3S/c1-2-3-6-13-12(16)14-11-9-15-7-4-10(11)5-8-15/h10-11H,2-9H2,1H3,(H2,13,14,16)
InChIKeyOQEOTBVIAFTJJM-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.34
Rot. Bonds4

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea (PubChem CID 115571033) 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-butylthiourea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
PubChem CID115571033
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
SMILESCCCCNC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C12H23N3S/c1-2-3-6-13-12(16)14-11-9-15-7-4-10(11)5-8-15/h10-11H,2-9H2,1H3,(H2,13,14,16)
InChIKeyOQEOTBVIAFTJJM-UHFFFAOYSA-N
XLogP1.34
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
CID 115571037
1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 116507549
1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
CID 118728052
1-cyclopropyl-3-pentylthiourea
CID 19650722
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
CID 61189494
N-pentan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 43195141
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
1-cyclopentyl-3-heptylthiourea
CID 19650876
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea (CID 115571033) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea is CCCCNC(=S)NC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea?
The InChIKey is OQEOTBVIAFTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-3-6-13-12(16)14-11-9-15-7-4-10(11)5-8-15/h10-11H,2-9H2,1H3,(H2,13,14,16).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea has a molecular weight of 241.40 g/mol, XLogP of 1.34, 4 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-butylthiourea is sourced from PubChem (CID 115571033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).