1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

C21H40N6OS — CID 44716398

IUPAC1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1
InChIInChI=1S/C21H40N6OS/c1-24-6-8-26(9-7-24)16-19-17-27-4-2-18(19)14-20(27)15-23-21(29)22-3-5-25-10-12-28-13-11-25/h18-20H,2-17H2,1H3,(H2,22,23,29)/t18-,19-,20+/m0/s1
InChIKeyPBLKIDODGMGVTG-SLFFLAALSA-N
MW424.66 g/mol
LogP-0.26
Rot. Bonds7

About 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 44716398) has the molecular formula C21H40N6OS and a molecular weight of 424.66 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID44716398
Molecular FormulaC21H40N6OS
Molecular Weight424.66 g/mol
Exact Mass424.30
IUPAC Name1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1
InChIInChI=1S/C21H40N6OS/c1-24-6-8-26(9-7-24)16-19-17-27-4-2-18(19)14-20(27)15-23-21(29)22-3-5-25-10-12-28-13-11-25/h18-20H,2-17H2,1H3,(H2,22,23,29)/t18-,19-,20+/m0/s1
InChIKeyPBLKIDODGMGVTG-SLFFLAALSA-N
XLogP-0.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 44716398) is 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is CN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCCN2CCOCC2)CC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is PBLKIDODGMGVTG-SLFFLAALSA-N. The full InChI is InChI=1S/C21H40N6OS/c1-24-6-8-26(9-7-24)16-19-17-27-4-2-18(19)14-20(27)15-23-21(29)22-3-5-25-10-12-28-13-11-25/h18-20H,2-17H2,1H3,(H2,22,23,29)/t18-,19-,20+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 424.66 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 44716398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).