1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea

C17H25N3S — CID 74714285

IUPAC1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
SMILESCCC1CN2CCC1CC2CNC(=S)Nc1ccccc1
InChIInChI=1S/C17H25N3S/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H2,18,19,21)
InChIKeyHNPTWWHYGQEUJZ-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.09
Rot. Bonds4

About 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea

1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea (PubChem CID 74714285) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
PubChem CID74714285
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
SMILESCCC1CN2CCC1CC2CNC(=S)Nc1ccccc1
InChIInChI=1S/C17H25N3S/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H2,18,19,21)
InChIKeyHNPTWWHYGQEUJZ-UHFFFAOYSA-N
XLogP3.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 805906
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CID 929624
4-(4-Methylphenyl)-N-phenyl-1-piperazinecarbothioamide
CID 764351
N-(3-methylphenyl)-1-piperidinecarbothioamide
CID 723471
N-(2-methylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 779371
N-(o-tolyl)-4-(p-tolyl)piperazine-1-carbothioamide
CID 779376
N-phenyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbothioamide
CID 783182
1-(3-Methylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3217961
N-(2,3-dimethylphenyl)-N'-1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-ylthiourea
CID 4374555
1-(9-Isobutyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-m-tolyl-thiourea
CID 3217885
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(2-fluoro-phenyl)-thiourea
CID 10044752
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-phenyl-thiourea
CID 10066674

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea (CID 74714285) is 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea is CCC1CN2CCC1CC2CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea?
The InChIKey is HNPTWWHYGQEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H2,18,19,21).
What are the key properties of 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea?
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea has a molecular weight of 303.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 74714285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).