1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

C18H25ClN3S+ — CID 7402927

IUPAC1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1
InChIInChI=1S/C18H24ClN3S/c19-12-4-6-13(7-5-12)20-18(23)21-14-10-16-2-1-3-17(11-14)22(16)15-8-9-15/h4-7,14-17H,1-3,8-11H2,(H2,20,21,23)/p+1/t14?,16-,17+
InChIKeyPYRRMLCJNCDCHF-ZXFUBFMLSA-O
MW350.94 g/mol
LogP2.76
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 7402927) has the molecular formula C18H25ClN3S+ and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID7402927
Molecular FormulaC18H25ClN3S+
Molecular Weight350.94 g/mol
Exact Mass350.15
IUPAC Name1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1
InChIInChI=1S/C18H24ClN3S/c19-12-4-6-13(7-5-12)20-18(23)21-14-10-16-2-1-3-17(11-14)22(16)15-8-9-15/h4-7,14-17H,1-3,8-11H2,(H2,20,21,23)/p+1/t14?,16-,17+
InChIKeyPYRRMLCJNCDCHF-ZXFUBFMLSA-O
XLogP2.76
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 7389689
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
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-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902308
1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399714
1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
CID 9096501
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamoylamino]cyclohexyl]urea
CID 11026212
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea (CID 7402927) is 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea is S=C(Nc1ccc(Cl)cc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is PYRRMLCJNCDCHF-ZXFUBFMLSA-O. The full InChI is InChI=1S/C18H24ClN3S/c19-12-4-6-13(7-5-12)20-18(23)21-14-10-16-2-1-3-17(11-14)22(16)15-8-9-15/h4-7,14-17H,1-3,8-11H2,(H2,20,21,23)/p+1/t14?,16-,17+.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 350.94 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 7402927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).