1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

C21H27N3OS2 — CID 3217294

IUPAC1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCSc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C21H27N3OS2/c1-26-19-9-7-15(8-10-19)22-21(25)23-16-12-17-4-2-5-18(13-16)24(17)14-20-6-3-11-27-20/h3,6-11,16-18H,2,4-5,12-14H2,1H3,(H2,22,23,25)
InChIKeyACCAAHMUGXFKMJ-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 3217294) has the molecular formula C21H27N3OS2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID3217294
Molecular FormulaC21H27N3OS2
Molecular Weight401.60 g/mol
Exact Mass401.16
IUPAC Name1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCSc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C21H27N3OS2/c1-26-19-9-7-15(8-10-19)22-21(25)23-16-12-17-4-2-5-18(13-16)24(17)14-20-6-3-11-27-20/h3,6-11,16-18H,2,4-5,12-14H2,1H3,(H2,22,23,25)
InChIKeyACCAAHMUGXFKMJ-UHFFFAOYSA-N
XLogP5.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea with MolForge

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Related Compounds

1-(4-methylsulfanylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 3217872
1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460931
1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460936
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403451
1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 98110318
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 3217294) is 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is CSc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is ACCAAHMUGXFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS2/c1-26-19-9-7-15(8-10-19)22-21(25)23-16-12-17-4-2-5-18(13-16)24(17)14-20-6-3-11-27-20/h3,6-11,16-18H,2,4-5,12-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 401.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 3217294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).