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

C18H26N3S+ — CID 7389662

IUPAC1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1
InChIInChI=1S/C18H25N3S/c22-18(19-13-5-2-1-3-6-13)20-14-11-16-7-4-8-17(12-14)21(16)15-9-10-15/h1-3,5-6,14-17H,4,7-12H2,(H2,19,20,22)/p+1/t14?,16-,17+
InChIKeyRSUHUEUPLLOEOC-ZXFUBFMLSA-O
MW316.49 g/mol
LogP2.10
Rot. Bonds3

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

1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea (PubChem CID 7389662) has the molecular formula C18H26N3S+ and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
PubChem CID7389662
Molecular FormulaC18H26N3S+
Molecular Weight316.49 g/mol
Exact Mass316.18
IUPAC Name1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1
InChIInChI=1S/C18H25N3S/c22-18(19-13-5-2-1-3-6-13)20-14-11-16-7-4-8-17(12-14)21(16)15-9-10-15/h1-3,5-6,14-17H,4,7-12H2,(H2,19,20,22)/p+1/t14?,16-,17+
InChIKeyRSUHUEUPLLOEOC-ZXFUBFMLSA-O
XLogP2.10
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.10
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-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 7402927
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 7389689
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50938087
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-phenyl-3-(thian-4-yl)thiourea
CID 115599642
1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399714
1-phenyl-3-(thian-3-yl)thiourea
CID 115675091
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-(3-ethoxycyclobutyl)-3-phenylthiourea
CID 105414637
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
CID 41098017

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
The IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea (CID 7389662) is 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea is S=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1.
What is the InChIKey of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
The InChIKey is RSUHUEUPLLOEOC-ZXFUBFMLSA-O. The full InChI is InChI=1S/C18H25N3S/c22-18(19-13-5-2-1-3-6-13)20-14-11-16-7-4-8-17(12-14)21(16)15-9-10-15/h1-3,5-6,14-17H,4,7-12H2,(H2,19,20,22)/p+1/t14?,16-,17+.
What are the key properties of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea has a molecular weight of 316.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea is sourced from PubChem (CID 7389662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).