1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

C18H27N3OS — CID 11943320

IUPAC1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C18H27N3OS/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h4-6,10,13-14,16H,3,7-9,11-12H2,1-2H3,(H2,19,20,22)/t13-,14-,16+/m0/s1
InChIKeyXWLRIWWRWZXNSY-OFQRWUPVSA-N
MW333.50 g/mol
LogP3.65
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 11943320) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID11943320
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C18H27N3OS/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h4-6,10,13-14,16H,3,7-9,11-12H2,1-2H3,(H2,19,20,22)/t13-,14-,16+/m0/s1
InChIKeyXWLRIWWRWZXNSY-OFQRWUPVSA-N
XLogP3.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 11943320) is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is XWLRIWWRWZXNSY-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h4-6,10,13-14,16H,3,7-9,11-12H2,1-2H3,(H2,19,20,22)/t13-,14-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 333.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 11943320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).