1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea

C16H21N3OS — CID 73149518

IUPAC1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESC#CC1CN2CCC1CC2CNC(=S)NCc1ccco1
InChIInChI=1S/C16H21N3OS/c1-2-12-11-19-6-5-13(12)8-14(19)9-17-16(21)18-10-15-4-3-7-20-15/h1,3-4,7,12-14H,5-6,8-11H2,(H2,17,18,21)
InChIKeyARVCTMNPHCAYHJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.59
Rot. Bonds4

About 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea

1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 73149518) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID73149518
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESC#CC1CN2CCC1CC2CNC(=S)NCc1ccco1
InChIInChI=1S/C16H21N3OS/c1-2-12-11-19-6-5-13(12)8-14(19)9-17-16(21)18-10-15-4-3-7-20-15/h1,3-4,7,12-14H,5-6,8-11H2,(H2,17,18,21)
InChIKeyARVCTMNPHCAYHJ-UHFFFAOYSA-N
XLogP1.59
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579673
1-(furan-2-ylmethyl)-3-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579570
1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 163092860
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
CID 162796163
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
CID 40779773
1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796002
1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40780560
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162816697
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 73149518) is 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea is C#CC1CN2CCC1CC2CNC(=S)NCc1ccco1.
What is the InChIKey of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ARVCTMNPHCAYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-12-11-19-6-5-13(12)8-14(19)9-17-16(21)18-10-15-4-3-7-20-15/h1,3-4,7,12-14H,5-6,8-11H2,(H2,17,18,21).
What are the key properties of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 303.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 73149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).