1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea

C17H13ClN4OS — CID 136766500

IUPAC1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea
SMILESOc1ccc(Cl)cc1/C=N\NC(=S)Nc1cccc2cccnc12
InChIInChI=1S/C17H13ClN4OS/c18-13-6-7-15(23)12(9-13)10-20-22-17(24)21-14-5-1-3-11-4-2-8-19-16(11)14/h1-10,23H,(H2,21,22,24)/b20-10-
InChIKeyMNJZHGWJTKDZKT-JMIUGGIZSA-N
MW356.84 g/mol
LogP3.91
Rot. Bonds3

About 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea

1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea (PubChem CID 136766500) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea
PubChem CID136766500
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea
SMILESOc1ccc(Cl)cc1/C=N\NC(=S)Nc1cccc2cccnc12
InChIInChI=1S/C17H13ClN4OS/c18-13-6-7-15(23)12(9-13)10-20-22-17(24)21-14-5-1-3-11-4-2-8-19-16(11)14/h1-10,23H,(H2,21,22,24)/b20-10-
InChIKeyMNJZHGWJTKDZKT-JMIUGGIZSA-N
XLogP3.91
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 136911345
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
N-[4-[(quinolin-8-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 5131994
1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 4075280
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 136683555
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
2-bromo-4-chloro-6-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 136914182
[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamic acid
CID 135408520
1-(4-chloro-2-methylphenyl)-3-quinolin-8-ylurea
CID 108991844
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]urea
CID 135527074

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea?
The IUPAC name of 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea (CID 136766500) is 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea.
What is the SMILES notation for 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea?
The canonical SMILES for 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea is Oc1ccc(Cl)cc1/C=N\NC(=S)Nc1cccc2cccnc12.
What is the InChIKey of 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea?
The InChIKey is MNJZHGWJTKDZKT-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c18-13-6-7-15(23)12(9-13)10-20-22-17(24)21-14-5-1-3-11-4-2-8-19-16(11)14/h1-10,23H,(H2,21,22,24)/b20-10-.
What are the key properties of 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea?
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea has a molecular weight of 356.84 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea is sourced from PubChem (CID 136766500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).