1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea

C17H14ClN3OS — CID 3003659

IUPAC1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea
SMILESCOc1cccc2c(NC(=S)Nc3ccc(Cl)cc3)ccnc12
InChIInChI=1S/C17H14ClN3OS/c1-22-15-4-2-3-13-14(9-10-19-16(13)15)21-17(23)20-12-7-5-11(18)6-8-12/h2-10H,1H3,(H2,19,20,21,23)
InChIKeyMPPBNEXLJCDDPY-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.71
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea

1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea (PubChem CID 3003659) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea
PubChem CID3003659
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea
SMILESCOc1cccc2c(NC(=S)Nc3ccc(Cl)cc3)ccnc12
InChIInChI=1S/C17H14ClN3OS/c1-22-15-4-2-3-13-14(9-10-19-16(13)15)21-17(23)20-12-7-5-11(18)6-8-12/h2-10H,1H3,(H2,19,20,21,23)
InChIKeyMPPBNEXLJCDDPY-UHFFFAOYSA-N
XLogP4.71
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea (CID 3003659) is 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea is COc1cccc2c(NC(=S)Nc3ccc(Cl)cc3)ccnc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea?
The InChIKey is MPPBNEXLJCDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-22-15-4-2-3-13-14(9-10-19-16(13)15)21-17(23)20-12-7-5-11(18)6-8-12/h2-10H,1H3,(H2,19,20,21,23).
What are the key properties of 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea?
1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea has a molecular weight of 343.84 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea is sourced from PubChem (CID 3003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).