1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea

C22H33N3S — CID 1461594

IUPAC1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CCCC2)c1C
InChIInChI=1S/C22H33N3S/c1-15-7-5-12-21(16(15)2)24-22(26)23-17-13-19-10-6-11-20(14-17)25(19)18-8-3-4-9-18/h5,7,12,17-20H,3-4,6,8-11,13-14H2,1-2H3,(H2,23,24,26)/t17?,19-,20+
InChIKeyZLDIGORJNNGUCY-CTXDPNEZSA-N
MW371.59 g/mol
LogP4.92
Rot. Bonds3

About 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea

1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 1461594) has the molecular formula C22H33N3S and a molecular weight of 371.59 g/mol. Its IUPAC name is 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID1461594
Molecular FormulaC22H33N3S
Molecular Weight371.59 g/mol
Exact Mass371.24
IUPAC Name1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CCCC2)c1C
InChIInChI=1S/C22H33N3S/c1-15-7-5-12-21(16(15)2)24-22(26)23-17-13-19-10-6-11-20(14-17)25(19)18-8-3-4-9-18/h5,7,12,17-20H,3-4,6,8-11,13-14H2,1-2H3,(H2,23,24,26)/t17?,19-,20+
InChIKeyZLDIGORJNNGUCY-CTXDPNEZSA-N
XLogP4.92
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218031
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea (CID 1461594) is 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CCCC2)c1C.
What is the InChIKey of 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is ZLDIGORJNNGUCY-CTXDPNEZSA-N. The full InChI is InChI=1S/C22H33N3S/c1-15-7-5-12-21(16(15)2)24-22(26)23-17-13-19-10-6-11-20(14-17)25(19)18-8-3-4-9-18/h5,7,12,17-20H,3-4,6,8-11,13-14H2,1-2H3,(H2,23,24,26)/t17?,19-,20+.
What are the key properties of 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea?
1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 371.59 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 1461594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).