1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea

C21H28N3S2+ — CID 7389624

IUPAC1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
SMILESCCc1ccc(NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2cccs2)cc1
InChIInChI=1S/C21H27N3S2/c1-2-15-5-7-16(8-6-15)22-21(25)23-17-12-18-9-10-19(13-17)24(18)14-20-4-3-11-26-20/h3-8,11,17-19H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t17?,18-,19+
InChIKeyLEJLHDYKOAYUDU-YQQQUEKLSA-O
MW386.61 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea

1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea (PubChem CID 7389624) has the molecular formula C21H28N3S2+ and a molecular weight of 386.61 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
PubChem CID7389624
Molecular FormulaC21H28N3S2+
Molecular Weight386.61 g/mol
Exact Mass386.17
IUPAC Name1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
SMILESCCc1ccc(NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2cccs2)cc1
InChIInChI=1S/C21H27N3S2/c1-2-15-5-7-16(8-6-15)22-21(25)23-17-12-18-9-10-19(13-17)24(18)14-20-4-3-11-26-20/h3-8,11,17-19H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t17?,18-,19+
InChIKeyLEJLHDYKOAYUDU-YQQQUEKLSA-O
XLogP3.38
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
1-(3,5-dimethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7402754
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]acetamide
CID 7403431
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 50938051
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 7389556
3-(4-ethylphenyl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 8681181
1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399790
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea (CID 7389624) is 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea is CCc1ccc(NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
The InChIKey is LEJLHDYKOAYUDU-YQQQUEKLSA-O. The full InChI is InChI=1S/C21H27N3S2/c1-2-15-5-7-16(8-6-15)22-21(25)23-17-12-18-9-10-19(13-17)24(18)14-20-4-3-11-26-20/h3-8,11,17-19H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t17?,18-,19+.
What are the key properties of 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea has a molecular weight of 386.61 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea is sourced from PubChem (CID 7389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).