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

C16H17N3OS — CID 6898031

IUPAC1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-4-3-5-14(10-12)18-16(21)19-17-11-13-6-8-15(20-2)9-7-13/h3-11H,1-2H3,(H2,18,19,21)/b17-11+
InChIKeyXLCNHKILNKCMAR-GZTJUZNOSA-N
MW299.40 g/mol
LogP3.32
Rot. Bonds4

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

1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 6898031) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID6898031
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-4-3-5-14(10-12)18-16(21)19-17-11-13-6-8-15(20-2)9-7-13/h3-11H,1-2H3,(H2,18,19,21)/b17-11+
InChIKeyXLCNHKILNKCMAR-GZTJUZNOSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.32
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-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 6898031) is 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is COc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is XLCNHKILNKCMAR-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-4-3-5-14(10-12)18-16(21)19-17-11-13-6-8-15(20-2)9-7-13/h3-11H,1-2H3,(H2,18,19,21)/b17-11+.
What are the key properties of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 6898031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).