[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C15H13Cl2N3OS — CID 1018571

IUPAC[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H13Cl2N3OS/c16-12-4-3-11(14(17)7-12)9-21-13-5-1-10(2-6-13)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)
InChIKeyPVVFOBYIGCGWRW-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.74
Rot. Bonds5

About [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 1018571) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID1018571
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Name[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H13Cl2N3OS/c16-12-4-3-11(14(17)7-12)9-21-13-5-1-10(2-6-13)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)
InChIKeyPVVFOBYIGCGWRW-UHFFFAOYSA-N
XLogP3.74
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
N-(2,5-dichlorophenyl)-N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19658498
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 51061496
N-[(E)-benzylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061576
2-[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 51061822
N-(3-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4578191
N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 4233936
N-[(E)-(4-butoxyphenyl)methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061552
3-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847989
N-butyl-N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 40977078

Frequently Asked Questions

What is the IUPAC name of [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 1018571) is [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is PVVFOBYIGCGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c16-12-4-3-11(14(17)7-12)9-21-13-5-1-10(2-6-13)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22).
What are the key properties of [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 354.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 1018571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).