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

C19H30N4OS2 — CID 163092860

IUPAC1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C19H30N4OS2/c25-19(21-12-18-2-1-7-24-18)20-11-17-10-15-3-4-23(17)14-16(15)13-22-5-8-26-9-6-22/h1-2,7,15-17H,3-6,8-14H2,(H2,20,21,25)/t15-,16+,17+/m1/s1
InChIKeyAIYATVHGDYKGOK-IKGGRYGDSA-N
MW394.61 g/mol
LogP2.00
Rot. Bonds6

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

1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 163092860) has the molecular formula C19H30N4OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID163092860
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC Name1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C19H30N4OS2/c25-19(21-12-18-2-1-7-24-18)20-11-17-10-15-3-4-23(17)14-16(15)13-22-5-8-26-9-6-22/h1-2,7,15-17H,3-6,8-14H2,(H2,20,21,25)/t15-,16+,17+/m1/s1
InChIKeyAIYATVHGDYKGOK-IKGGRYGDSA-N
XLogP2.00
TPSA43.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 52.00
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

1-(furan-2-ylmethyl)-3-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579570
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-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
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-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579673
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 28991151
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-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 163092860) is 1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is S=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is AIYATVHGDYKGOK-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H30N4OS2/c25-19(21-12-18-2-1-7-24-18)20-11-17-10-15-3-4-23(17)14-16(15)13-22-5-8-26-9-6-22/h1-2,7,15-17H,3-6,8-14H2,(H2,20,21,25)/t15-,16+,17+/m1/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 394.61 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 163092860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).