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

C19H28N4OS — CID 74579673

IUPAC1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESC#CCN(C)CC1CN2CCC1CC2CNC(=S)NCc1ccco1
InChIInChI=1S/C19H28N4OS/c1-3-7-22(2)13-16-14-23-8-6-15(16)10-17(23)11-20-19(25)21-12-18-5-4-9-24-18/h1,4-5,9,15-17H,6-8,10-14H2,2H3,(H2,20,21,25)
InChIKeyDBQXAVFRPPNMLW-UHFFFAOYSA-N
MW360.53 g/mol
LogP1.52
Rot. Bonds7

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

1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 74579673) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID74579673
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESC#CCN(C)CC1CN2CCC1CC2CNC(=S)NCc1ccco1
InChIInChI=1S/C19H28N4OS/c1-3-7-22(2)13-16-14-23-8-6-15(16)10-17(23)11-20-19(25)21-12-18-5-4-9-24-18/h1,4-5,9,15-17H,6-8,10-14H2,2H3,(H2,20,21,25)
InChIKeyDBQXAVFRPPNMLW-UHFFFAOYSA-N
XLogP1.52
TPSA43.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40780560
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
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-(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-[[(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
4-methyl-N-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 28991241
1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 74579632
1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163163231
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
N-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163157283

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 74579673) is 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is C#CCN(C)CC1CN2CCC1CC2CNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is DBQXAVFRPPNMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-3-7-22(2)13-16-14-23-8-6-15(16)10-17(23)11-20-19(25)21-12-18-5-4-9-24-18/h1,4-5,9,15-17H,6-8,10-14H2,2H3,(H2,20,21,25).
What are the key properties of 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 360.53 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 74579673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).