1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

C21H30ClN3S — CID 3218031

IUPAC1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCCC1
InChIInChI=1S/C21H30ClN3S/c22-15-6-4-7-16(12-15)23-21(26)24-17-13-19-10-5-11-20(14-17)25(19)18-8-2-1-3-9-18/h4,6-7,12,17-20H,1-3,5,8-11,13-14H2,(H2,23,24,26)
InChIKeyOUMXGEOHCOTNFV-UHFFFAOYSA-N
MW392.01 g/mol
LogP5.34
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 3218031) has the molecular formula C21H30ClN3S and a molecular weight of 392.01 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID3218031
Molecular FormulaC21H30ClN3S
Molecular Weight392.01 g/mol
Exact Mass391.18
IUPAC Name1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCCC1
InChIInChI=1S/C21H30ClN3S/c22-15-6-4-7-16(12-15)23-21(26)24-17-13-19-10-5-11-20(14-17)25(19)18-8-2-1-3-9-18/h4,6-7,12,17-20H,1-3,5,8-11,13-14H2,(H2,23,24,26)
InChIKeyOUMXGEOHCOTNFV-UHFFFAOYSA-N
XLogP5.34
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.01
LogP ≤ 55.34
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-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 1461594
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217885
1-(3-chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 3218031) is 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is S=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is OUMXGEOHCOTNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3S/c22-15-6-4-7-16(12-15)23-21(26)24-17-13-19-10-5-11-20(14-17)25(19)18-8-2-1-3-9-18/h4,6-7,12,17-20H,1-3,5,8-11,13-14H2,(H2,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 392.01 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 3218031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).