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

C23H29N3OS — CID 133155007

IUPAC1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C23H29N3OS/c1-3-16-27-22-9-7-8-20(17-22)25-23(28)24-18(2)19-10-12-21(13-11-19)26-14-5-4-6-15-26/h3,7-13,17-18H,1,4-6,14-16H2,2H3,(H2,24,25,28)
InChIKeyBBJLHMZJGGMCFY-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.29
Rot. Bonds7

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

1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 133155007) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID133155007
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C23H29N3OS/c1-3-16-27-22-9-7-8-20(17-22)25-23(28)24-18(2)19-10-12-21(13-11-19)26-14-5-4-6-15-26/h3,7-13,17-18H,1,4-6,14-16H2,2H3,(H2,24,25,28)
InChIKeyBBJLHMZJGGMCFY-UHFFFAOYSA-N
XLogP5.29
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.29
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-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133231041
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 133155007) is 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is BBJLHMZJGGMCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-3-16-27-22-9-7-8-20(17-22)25-23(28)24-18(2)19-10-12-21(13-11-19)26-14-5-4-6-15-26/h3,7-13,17-18H,1,4-6,14-16H2,2H3,(H2,24,25,28).
What are the key properties of 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 395.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 133155007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).