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

C22H20ClN3OS — CID 3870685

IUPAC1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2cccc(OCc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C22H20ClN3OS/c1-16-4-2-6-20(12-16)25-22(28)26-24-14-18-5-3-7-21(13-18)27-15-17-8-10-19(23)11-9-17/h2-14H,15H2,1H3,(H2,25,26,28)
InChIKeyLGUBMUUMNSZVQM-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.55
Rot. Bonds6

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

1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 3870685) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID3870685
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2cccc(OCc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C22H20ClN3OS/c1-16-4-2-6-20(12-16)25-22(28)26-24-14-18-5-3-7-21(13-18)27-15-17-8-10-19(23)11-9-17/h2-14H,15H2,1H3,(H2,25,26,28)
InChIKeyLGUBMUUMNSZVQM-UHFFFAOYSA-N
XLogP5.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.55
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-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
N'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 3715481
N-(3-methylphenyl)-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 45055326
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
N'-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 19659884
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304
N-[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4229832

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea (CID 3870685) is 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NN=Cc2cccc(OCc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is LGUBMUUMNSZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-16-4-2-6-20(12-16)25-22(28)26-24-14-18-5-3-7-21(13-18)27-15-17-8-10-19(23)11-9-17/h2-14H,15H2,1H3,(H2,25,26,28).
What are the key properties of 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea?
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 409.94 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3870685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).