1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C18H22BrN3S — CID 162816697

IUPAC1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESC#C[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C18H22BrN3S/c1-3-13-11-22-7-6-14(13)9-15(22)10-20-18(23)21-17-5-4-12(2)8-16(17)19/h1,4-5,8,13-15H,6-7,9-11H2,2H3,(H2,20,21,23)/t13-,14+,15+/m0/s1
InChIKeyIGCXCTNBCOLBCF-RRFJBIMHSA-N
MW392.37 g/mol
LogP3.39
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 162816697) has the molecular formula C18H22BrN3S and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID162816697
Molecular FormulaC18H22BrN3S
Molecular Weight392.37 g/mol
Exact Mass391.07
IUPAC Name1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESC#C[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C18H22BrN3S/c1-3-13-11-22-7-6-14(13)9-15(22)10-20-18(23)21-17-5-4-12(2)8-16(17)19/h1,4-5,8,13-15H,6-7,9-11H2,2H3,(H2,20,21,23)/t13-,14+,15+/m0/s1
InChIKeyIGCXCTNBCOLBCF-RRFJBIMHSA-N
XLogP3.39
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 73147368
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 11943204
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
CID 73149528
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
1-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-methoxyphenyl)thiourea
CID 162796244

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 162816697) is 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is C#C[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is IGCXCTNBCOLBCF-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H22BrN3S/c1-3-13-11-22-7-6-14(13)9-15(22)10-20-18(23)21-17-5-4-12(2)8-16(17)19/h1,4-5,8,13-15H,6-7,9-11H2,2H3,(H2,20,21,23)/t13-,14+,15+/m0/s1.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 392.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 162816697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).