1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea

C22H29N3O2S — CID 133231041

IUPAC1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NC(C)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H29N3O2S/c1-16(2)27-21-6-4-5-19(15-21)24-22(28)23-17(3)18-7-9-20(10-8-18)25-11-13-26-14-12-25/h4-10,15-17H,11-14H2,1-3H3,(H2,23,24,28)
InChIKeyFKKIDZZEFMMNNN-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.36
Rot. Bonds6

About 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea

1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 133231041) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID133231041
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NC(C)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H29N3O2S/c1-16(2)27-21-6-4-5-19(15-21)24-22(28)23-17(3)18-7-9-20(10-8-18)25-11-13-26-14-12-25/h4-10,15-17H,11-14H2,1-3H3,(H2,23,24,28)
InChIKeyFKKIDZZEFMMNNN-UHFFFAOYSA-N
XLogP4.36
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.36
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293
1-(3-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 133231017
1-(4-methoxyphenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 48628219
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 100764227
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
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
ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764247
1-(3-acetylphenyl)-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 52509642
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-phenylurea
CID 95238427

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea (CID 133231041) is 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea is CC(C)Oc1cccc(NC(=S)NC(C)c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is FKKIDZZEFMMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16(2)27-21-6-4-5-19(15-21)24-22(28)23-17(3)18-7-9-20(10-8-18)25-11-13-26-14-12-25/h4-10,15-17H,11-14H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 399.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 133231041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).