1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea

C22H27N3OS — CID 100624256

IUPAC1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3OS/c1-2-15-26-21-8-6-7-19(16-21)24-22(27)23-17-18-9-11-20(12-10-18)25-13-4-3-5-14-25/h2,6-12,16H,1,3-5,13-15,17H2,(H2,23,24,27)
InChIKeyIFQFLGPXEIWPJZ-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.73
Rot. Bonds7

About 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100624256) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100624256
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3OS/c1-2-15-26-21-8-6-7-19(16-21)24-22(27)23-17-18-9-11-20(12-10-18)25-13-4-3-5-14-25/h2,6-12,16H,1,3-5,13-15,17H2,(H2,23,24,27)
InChIKeyIFQFLGPXEIWPJZ-UHFFFAOYSA-N
XLogP4.73
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
CID 100624677
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
4-morpholin-4-yl-N-(3-prop-2-enoxyphenyl)benzamide
CID 21367147
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885

Frequently Asked Questions

What is the IUPAC name of 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100624256) is 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is IFQFLGPXEIWPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-15-26-21-8-6-7-19(16-21)24-22(27)23-17-18-9-11-20(12-10-18)25-13-4-3-5-14-25/h2,6-12,16H,1,3-5,13-15,17H2,(H2,23,24,27).
What are the key properties of 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 381.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100624256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).