[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea

C12H10ClN5OS — CID 168535565

IUPAC[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(Oc2ccc(Cl)nn2)c1
InChIInChI=1S/C12H10ClN5OS/c13-10-4-5-11(17-16-10)19-9-3-1-2-8(6-9)7-15-18-12(14)20/h1-7H,(H3,14,18,20)
InChIKeyPIKWIGLOPRUQJS-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.09
Rot. Bonds4

About [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea

[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea (PubChem CID 168535565) has the molecular formula C12H10ClN5OS and a molecular weight of 307.77 g/mol. Its IUPAC name is [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea
PubChem CID168535565
Molecular FormulaC12H10ClN5OS
Molecular Weight307.77 g/mol
Exact Mass307.03
IUPAC Name[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(Oc2ccc(Cl)nn2)c1
InChIInChI=1S/C12H10ClN5OS/c13-10-4-5-11(17-16-10)19-9-3-1-2-8(6-9)7-15-18-12(14)20/h1-7H,(H3,14,18,20)
InChIKeyPIKWIGLOPRUQJS-UHFFFAOYSA-N
XLogP2.09
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
3-(6-chloropyridazin-3-yl)oxybenzaldehyde
CID 50878106
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[[3-(3,4-dichlorophenoxy)phenyl]methylideneamino]urea
CID 168533783
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660

Frequently Asked Questions

What is the IUPAC name of [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea (CID 168535565) is [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cccc(Oc2ccc(Cl)nn2)c1.
What is the InChIKey of [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea?
The InChIKey is PIKWIGLOPRUQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS/c13-10-4-5-11(17-16-10)19-9-3-1-2-8(6-9)7-15-18-12(14)20/h1-7H,(H3,14,18,20).
What are the key properties of [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea?
[[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea has a molecular weight of 307.77 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(6-chloropyridazin-3-yl)oxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).