1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C18H24ClN3S — CID 1461288

IUPAC1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@@H]2CCC[C@@H](C1)N2C1CC1
InChIInChI=1S/C18H24ClN3S/c19-16-6-1-2-7-17(16)21-18(23)20-12-10-14-4-3-5-15(11-12)22(14)13-8-9-13/h1-2,6-7,12-15H,3-5,8-11H2,(H2,20,21,23)/t14-,15-/m0/s1
InChIKeyDFOWZBIOZHJFNW-GJZGRUSLSA-N
MW349.93 g/mol
LogP4.17
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1461288) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1461288
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@@H]2CCC[C@@H](C1)N2C1CC1
InChIInChI=1S/C18H24ClN3S/c19-16-6-1-2-7-17(16)21-18(23)20-12-10-14-4-3-5-15(11-12)22(14)13-8-9-13/h1-2,6-7,12-15H,3-5,8-11H2,(H2,20,21,23)/t14-,15-/m0/s1
InChIKeyDFOWZBIOZHJFNW-GJZGRUSLSA-N
XLogP4.17
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.17
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-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 1461594
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50938087
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218031
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
(1S,5S)-N-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403597
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1461288) is 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is S=C(Nc1ccccc1Cl)NC1C[C@@H]2CCC[C@@H](C1)N2C1CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is DFOWZBIOZHJFNW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24ClN3S/c19-16-6-1-2-7-17(16)21-18(23)20-12-10-14-4-3-5-15(11-12)22(14)13-8-9-13/h1-2,6-7,12-15H,3-5,8-11H2,(H2,20,21,23)/t14-,15-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 349.93 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1461288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).