1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea

C17H14ClN3OS — CID 3246633

IUPAC1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea
SMILESCOc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIInChI=1S/C17H14ClN3OS/c1-22-12-7-8-13-14(18)10-16(20-15(13)9-12)21-17(23)19-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23)
InChIKeyHZVNREMABNFFPU-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.71
Rot. Bonds3

About 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea

1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea (PubChem CID 3246633) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea
PubChem CID3246633
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea
SMILESCOc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIInChI=1S/C17H14ClN3OS/c1-22-12-7-8-13-14(18)10-16(20-15(13)9-12)21-17(23)19-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23)
InChIKeyHZVNREMABNFFPU-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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Related Compounds

1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
N-(4-chlorophenyl)-7-methoxy-2-phenylquinoline-4-carboxamide
CID 164619676
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532
1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)thiourea
CID 17112503
1-(3-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
CID 935371
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
CID 127037354
N-(3,4-dichlorophenyl)-7-methoxy-2-phenylquinoline-4-carboxamide
CID 175308074

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea (CID 3246633) is 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea is COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1.
What is the InChIKey of 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea?
The InChIKey is HZVNREMABNFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-22-12-7-8-13-14(18)10-16(20-15(13)9-12)21-17(23)19-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23).
What are the key properties of 1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea?
1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea 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-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea is sourced from PubChem (CID 3246633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).