1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C21H17Cl2N3OS — CID 3375542

IUPAC1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N3OS/c22-17-8-4-16(5-9-17)14-27-20-10-6-15(7-11-20)13-24-26-21(28)25-19-3-1-2-18(23)12-19/h1-13H,14H2,(H2,25,26,28)
InChIKeyVUMZXCIROYJTFK-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.89
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 3375542) has the molecular formula C21H17Cl2N3OS and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID3375542
Molecular FormulaC21H17Cl2N3OS
Molecular Weight430.36 g/mol
Exact Mass429.05
IUPAC Name1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N3OS/c22-17-8-4-16(5-9-17)14-27-20-10-6-15(7-11-20)13-24-26-21(28)25-19-3-1-2-18(23)12-19/h1-13H,14H2,(H2,25,26,28)
InChIKeyVUMZXCIROYJTFK-UHFFFAOYSA-N
XLogP5.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.89
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-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 3870685
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
N-(3-chlorophenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3561944
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 45054925
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
N'-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 3856543
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
N-(3-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4578191

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 3375542) is 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea is S=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is VUMZXCIROYJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3OS/c22-17-8-4-16(5-9-17)14-27-20-10-6-15(7-11-20)13-24-26-21(28)25-19-3-1-2-18(23)12-19/h1-13H,14H2,(H2,25,26,28).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 430.36 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3375542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).