1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C22H19Cl2N3OS — CID 110340728

IUPAC1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C22H19Cl2N3OS/c23-20-10-5-11-21(24)19(20)15-28-18-9-4-8-17(12-18)14-26-27-22(29)25-13-16-6-2-1-3-7-16/h1-12,14H,13,15H2,(H2,25,27,29)/b26-14+
InChIKeyJTAIVSHHEYOCQG-VULFUBBASA-N
MW444.39 g/mol
LogP5.57
Rot. Bonds7

About 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 110340728) has the molecular formula C22H19Cl2N3OS and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID110340728
Molecular FormulaC22H19Cl2N3OS
Molecular Weight444.39 g/mol
Exact Mass443.06
IUPAC Name1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C22H19Cl2N3OS/c23-20-10-5-11-21(24)19(20)15-28-18-9-4-8-17(12-18)14-26-27-22(29)25-13-16-6-2-1-3-7-16/h1-12,14H,13,15H2,(H2,25,27,29)/b26-14+
InChIKeyJTAIVSHHEYOCQG-VULFUBBASA-N
XLogP5.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.57
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

1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 110340728) is 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is JTAIVSHHEYOCQG-VULFUBBASA-N. The full InChI is InChI=1S/C22H19Cl2N3OS/c23-20-10-5-11-21(24)19(20)15-28-18-9-4-8-17(12-18)14-26-27-22(29)25-13-16-6-2-1-3-7-16/h1-12,14H,13,15H2,(H2,25,27,29)/b26-14+.
What are the key properties of 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 444.39 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 110340728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).