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

C22H27N3O2S — CID 100764293

IUPAC1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H27N3O2S/c1-3-13-27-21-6-4-5-19(16-21)24-22(28)23-17(2)18-7-9-20(10-8-18)25-11-14-26-15-12-25/h3-10,16-17H,1,11-15H2,2H3,(H2,23,24,28)/t17-/m1/s1
InChIKeyDHPPIJYYABCPPF-QGZVFWFLSA-N
MW397.54 g/mol
LogP4.14
Rot. Bonds7

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

1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100764293) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100764293
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H27N3O2S/c1-3-13-27-21-6-4-5-19(16-21)24-22(28)23-17(2)18-7-9-20(10-8-18)25-11-14-26-15-12-25/h3-10,16-17H,1,11-15H2,2H3,(H2,23,24,28)/t17-/m1/s1
InChIKeyDHPPIJYYABCPPF-QGZVFWFLSA-N
XLogP4.14
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133231041
1-(3-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 133231017
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
4-morpholin-4-yl-N-(3-prop-2-enoxyphenyl)benzamide
CID 21367147
1-(4-methoxyphenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 48628219
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 100764227
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100764293) is 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is DHPPIJYYABCPPF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-13-27-21-6-4-5-19(16-21)24-22(28)23-17(2)18-7-9-20(10-8-18)25-11-14-26-15-12-25/h3-10,16-17H,1,11-15H2,2H3,(H2,23,24,28)/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 397.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100764293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).