1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea

C23H25N3O2S — CID 133215898

IUPAC1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC(C)(C)Oc3ccc(C)cc32)c2cccnc12
InChIInChI=1S/C23H25N3O2S/c1-14-7-9-19-16(12-14)18(13-23(2,3)28-19)26-22(29)25-17-8-10-20(27-4)21-15(17)6-5-11-24-21/h5-12,18H,13H2,1-4H3,(H2,25,26,29)
InChIKeyMKNHFOQVTGBDOZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.14
Rot. Bonds3

About 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea

1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 133215898) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID133215898
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC(C)(C)Oc3ccc(C)cc32)c2cccnc12
InChIInChI=1S/C23H25N3O2S/c1-14-7-9-19-16(12-14)18(13-23(2,3)28-19)26-22(29)25-17-8-10-20(27-4)21-15(17)6-5-11-24-21/h5-12,18H,13H2,1-4H3,(H2,25,26,29)
InChIKeyMKNHFOQVTGBDOZ-UHFFFAOYSA-N
XLogP5.14
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-pyridinyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215890
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099
1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719154
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 133215898) is 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is COc1ccc(NC(=S)NC2CC(C)(C)Oc3ccc(C)cc32)c2cccnc12.
What is the InChIKey of 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is MKNHFOQVTGBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-14-7-9-19-16(12-14)18(13-23(2,3)28-19)26-22(29)25-17-8-10-20(27-4)21-15(17)6-5-11-24-21/h5-12,18H,13H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 407.54 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxyquinolin-5-yl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 133215898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).