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

C20H30N3S+ — CID 7389689

IUPAC1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[NH+]3C2CC2)cc1C
InChIInChI=1S/C20H29N3S/c1-13-6-7-15(10-14(13)2)21-20(24)22-16-11-18-4-3-5-19(12-16)23(18)17-8-9-17/h6-7,10,16-19H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,24)/p+1/t16?,18-,19+
InChIKeyLVWKBDNUMXTIGX-JLYLLQBASA-O
MW344.55 g/mol
LogP2.72
Rot. Bonds3

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

1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 7389689) has the molecular formula C20H30N3S+ and a molecular weight of 344.55 g/mol. Its IUPAC name is 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID7389689
Molecular FormulaC20H30N3S+
Molecular Weight344.55 g/mol
Exact Mass344.22
IUPAC Name1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[NH+]3C2CC2)cc1C
InChIInChI=1S/C20H29N3S/c1-13-6-7-15(10-14(13)2)21-20(24)22-16-11-18-4-3-5-19(12-16)23(18)17-8-9-17/h6-7,10,16-19H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,24)/p+1/t16?,18-,19+
InChIKeyLVWKBDNUMXTIGX-JLYLLQBASA-O
XLogP2.72
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.72
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-phenylthiourea
CID 7389662
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50938087
1-cyclopropyl-3-(3-iodo-4-methylphenyl)thiourea
CID 8679311
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-(3,4-dimethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98110018
1-(3,4-dimethylphenyl)-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983941
1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
CID 92519816
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50937858
1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
CID 7942249

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea (CID 7389689) is 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[NH+]3C2CC2)cc1C.
What is the InChIKey of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is LVWKBDNUMXTIGX-JLYLLQBASA-O. The full InChI is InChI=1S/C20H29N3S/c1-13-6-7-15(10-14(13)2)21-20(24)22-16-11-18-4-3-5-19(12-16)23(18)17-8-9-17/h6-7,10,16-19H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,24)/p+1/t16?,18-,19+.
What are the key properties of 1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 344.55 g/mol, XLogP of 2.72, 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-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 7389689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).