1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

C23H37N5OS — CID 74579632

IUPAC1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCN(CC1CN2CCC1CC2CNC(=S)NCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C23H37N5OS/c1-26(21-5-3-2-4-6-21)17-20-18-28-9-7-19(20)15-22(28)16-25-23(30)24-8-10-27-11-13-29-14-12-27/h2-6,19-20,22H,7-18H2,1H3,(H2,24,25,30)
InChIKeyPPDLDTCUZKEDHU-UHFFFAOYSA-N
MW431.65 g/mol
LogP1.63
Rot. Bonds8

About 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 74579632) has the molecular formula C23H37N5OS and a molecular weight of 431.65 g/mol. Its IUPAC name is 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID74579632
Molecular FormulaC23H37N5OS
Molecular Weight431.65 g/mol
Exact Mass431.27
IUPAC Name1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCN(CC1CN2CCC1CC2CNC(=S)NCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C23H37N5OS/c1-26(21-5-3-2-4-6-21)17-20-18-28-9-7-19(20)15-22(28)16-25-23(30)24-8-10-27-11-13-29-14-12-27/h2-6,19-20,22H,7-18H2,1H3,(H2,24,25,30)
InChIKeyPPDLDTCUZKEDHU-UHFFFAOYSA-N
XLogP1.63
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736070
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
1-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 162945546
1-(furan-2-ylmethyl)-3-[[5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579673
3-(2-morpholin-4-ylethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5173804
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-[[(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-[[(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
N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 162824836
1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74736003
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 73147368
1-benzhydryl-3-(2-morpholin-4-ylethyl)thiourea
CID 1252297

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 74579632) is 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is CN(CC1CN2CCC1CC2CNC(=S)NCCN1CCOCC1)c1ccccc1.
What is the InChIKey of 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is PPDLDTCUZKEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5OS/c1-26(21-5-3-2-4-6-21)17-20-18-28-9-7-19(20)15-22(28)16-25-23(30)24-8-10-27-11-13-29-14-12-27/h2-6,19-20,22H,7-18H2,1H3,(H2,24,25,30).
What are the key properties of 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 431.65 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 74579632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).