1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

C20H29ClN3S+ — CID 50938087

IUPAC1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@H]2CCC[C@H](C1)[NH+]2C1CCCC1
InChIInChI=1S/C20H28ClN3S/c21-18-10-3-4-11-19(18)23-20(25)22-14-12-16-8-5-9-17(13-14)24(16)15-6-1-2-7-15/h3-4,10-11,14-17H,1-2,5-9,12-13H2,(H2,22,23,25)/p+1/t16-,17-/m1/s1
InChIKeyXFORQEPWNQNXDF-IAGOWNOFSA-O
MW378.99 g/mol
LogP3.54
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 50938087) has the molecular formula C20H29ClN3S+ and a molecular weight of 378.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID50938087
Molecular FormulaC20H29ClN3S+
Molecular Weight378.99 g/mol
Exact Mass378.18
IUPAC Name1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@H]2CCC[C@H](C1)[NH+]2C1CCCC1
InChIInChI=1S/C20H28ClN3S/c21-18-10-3-4-11-19(18)23-20(25)22-14-12-16-8-5-9-17(13-14)24(16)15-6-1-2-7-15/h3-4,10-11,14-17H,1-2,5-9,12-13H2,(H2,22,23,25)/p+1/t16-,17-/m1/s1
InChIKeyXFORQEPWNQNXDF-IAGOWNOFSA-O
XLogP3.54
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.99
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea with MolForge

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Related Compounds

1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 7402927
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499
1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7402730
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 7389689
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea (CID 50938087) is 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea is S=C(Nc1ccccc1Cl)NC1C[C@H]2CCC[C@H](C1)[NH+]2C1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is XFORQEPWNQNXDF-IAGOWNOFSA-O. The full InChI is InChI=1S/C20H28ClN3S/c21-18-10-3-4-11-19(18)23-20(25)22-14-12-16-8-5-9-17(13-14)24(16)15-6-1-2-7-15/h3-4,10-11,14-17H,1-2,5-9,12-13H2,(H2,22,23,25)/p+1/t16-,17-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 378.99 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 50938087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).