1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C20H30N4S2 — CID 162796992

IUPAC1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1)Nc1ccccc1
InChIInChI=1S/C20H30N4S2/c25-20(22-18-4-2-1-3-5-18)21-13-19-12-16-6-7-24(19)15-17(16)14-23-8-10-26-11-9-23/h1-5,16-17,19H,6-15H2,(H2,21,22,25)/t16-,17+,19+/m1/s1
InChIKeyXIRPLXKNZDTNSI-AOIWGVFYSA-N
MW390.62 g/mol
LogP2.73
Rot. Bonds5

About 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 162796992) has the molecular formula C20H30N4S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID162796992
Molecular FormulaC20H30N4S2
Molecular Weight390.62 g/mol
Exact Mass390.19
IUPAC Name1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1)Nc1ccccc1
InChIInChI=1S/C20H30N4S2/c25-20(22-18-4-2-1-3-5-18)21-13-19-12-16-6-7-24(19)15-17(16)14-23-8-10-26-11-9-23/h1-5,16-17,19H,6-15H2,(H2,21,22,25)/t16-,17+,19+/m1/s1
InChIKeyXIRPLXKNZDTNSI-AOIWGVFYSA-N
XLogP2.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
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-phenylthiourea
CID 74714285
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-[[(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-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 28991151
1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 162795957
1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163017246
1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74736060
N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide
CID 75061407

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 162796992) is 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is S=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is XIRPLXKNZDTNSI-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H30N4S2/c25-20(22-18-4-2-1-3-5-18)21-13-19-12-16-6-7-24(19)15-17(16)14-23-8-10-26-11-9-23/h1-5,16-17,19H,6-15H2,(H2,21,22,25)/t16-,17+,19+/m1/s1.
What are the key properties of 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 390.62 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 162796992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).