1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C22H19Cl2N3OS — CID 110339669

IUPAC1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19Cl2N3OS/c23-20-11-8-18(12-21(20)24)15-28-19-9-6-17(7-10-19)14-26-27-22(29)25-13-16-4-2-1-3-5-16/h1-12,14H,13,15H2,(H2,25,27,29)/b26-14+
InChIKeyPVDNBKKKLFSMIB-VULFUBBASA-N
MW444.39 g/mol
LogP5.57
Rot. Bonds7

About 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 110339669) has the molecular formula C22H19Cl2N3OS and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID110339669
Molecular FormulaC22H19Cl2N3OS
Molecular Weight444.39 g/mol
Exact Mass443.06
IUPAC Name1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19Cl2N3OS/c23-20-11-8-18(12-21(20)24)15-28-19-9-6-17(7-10-19)14-26-27-22(29)25-13-16-4-2-1-3-5-16/h1-12,14H,13,15H2,(H2,25,27,29)/b26-14+
InChIKeyPVDNBKKKLFSMIB-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

N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839719
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
1-(2,6-dichlorophenyl)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 19060245
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839693
1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4154310

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 110339669) is 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is PVDNBKKKLFSMIB-VULFUBBASA-N. The full InChI is InChI=1S/C22H19Cl2N3OS/c23-20-11-8-18(12-21(20)24)15-28-19-9-6-17(7-10-19)14-26-27-22(29)25-13-16-4-2-1-3-5-16/h1-12,14H,13,15H2,(H2,25,27,29)/b26-14+.
What are the key properties of 1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[4-[(3,4-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)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 110339669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).