1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea

C17H19N3O2S — CID 6875569

IUPAC1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C17H19N3O2S/c1-12-5-4-6-14(9-12)19-17(23)20-18-11-13-7-8-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H2,19,20,23)/b18-11+
InChIKeyPJYSCNIRGUVFFF-WOJGMQOQSA-N
MW329.43 g/mol
LogP3.33
Rot. Bonds5

About 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 6875569) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID6875569
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C17H19N3O2S/c1-12-5-4-6-14(9-12)19-17(23)20-18-11-13-7-8-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H2,19,20,23)/b18-11+
InChIKeyPJYSCNIRGUVFFF-WOJGMQOQSA-N
XLogP3.33
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 6875569) is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is COc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1OC.
What is the InChIKey of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is PJYSCNIRGUVFFF-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-5-4-6-14(9-12)19-17(23)20-18-11-13-7-8-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H2,19,20,23)/b18-11+.
What are the key properties of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 6875569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).