1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

C15H14ClN3O2S — CID 4075280

IUPAC1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C15H14ClN3O2S/c1-21-13-5-3-12(4-6-13)18-15(22)19-17-9-10-8-11(16)2-7-14(10)20/h2-9,20H,1H3,(H2,18,19,22)
InChIKeySOEGXIGERJVPHG-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.37
Rot. Bonds4

About 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 4075280) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID4075280
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C15H14ClN3O2S/c1-21-13-5-3-12(4-6-13)18-15(22)19-17-9-10-8-11(16)2-7-14(10)20/h2-9,20H,1H3,(H2,18,19,22)
InChIKeySOEGXIGERJVPHG-UHFFFAOYSA-N
XLogP3.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.37
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

1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 136683555
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135821656
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135800192
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572
1-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135647548
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 4075280) is 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NN=Cc2cc(Cl)ccc2O)cc1.
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is SOEGXIGERJVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-21-13-5-3-12(4-6-13)18-15(22)19-17-9-10-8-11(16)2-7-14(10)20/h2-9,20H,1H3,(H2,18,19,22).
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 335.82 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 4075280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).