1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

C21H27N3OS — CID 3217858

IUPAC1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCc1cccc(C)c1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C21H27N3OS/c1-14-5-3-6-15(2)20(14)23-21(25)22-16-11-17-8-9-18(12-16)24(17)13-19-7-4-10-26-19/h3-7,10,16-18H,8-9,11-13H2,1-2H3,(H2,22,23,25)
InChIKeyQBTGOPARCIIRAR-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.68
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 3217858) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID3217858
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCc1cccc(C)c1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C21H27N3OS/c1-14-5-3-6-15(2)20(14)23-21(25)22-16-11-17-8-9-18(12-16)24(17)13-19-7-4-10-26-19/h3-7,10,16-18H,8-9,11-13H2,1-2H3,(H2,22,23,25)
InChIKeyQBTGOPARCIIRAR-UHFFFAOYSA-N
XLogP4.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea with MolForge

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Related Compounds

1-[3-Methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
CID 25263992
1-(1-Benzyl-piperidin-4-yl)-5-methyl-4-thiophen-2-yl-1,3-dihydro-imidazol-2-one
CID 10594242
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
1-Cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10742043
1-Cycloheptyl-1-[(4-thiophen-2-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10813286
1-Cycloheptyl-1-[(4-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10837117
1-Cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797651
1-(2,6-Diisopropyl-phenyl)-3-{2-phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethyl}-urea
CID 44297198
4-methyl-N-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
CID 3484025
1-(4-Propan-2-ylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 3217870
1-(3-Piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4089376
1-(2,6-Diisopropyl-phenyl)-3-(1-thiophen-2-yl-cyclopentylmethyl)-urea
CID 14977529

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 3217858) is 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is Cc1cccc(C)c1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is QBTGOPARCIIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-14-5-3-6-15(2)20(14)23-21(25)22-16-11-17-8-9-18(12-16)24(17)13-19-7-4-10-26-19/h3-7,10,16-18H,8-9,11-13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 369.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 3217858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).