1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea

C16H17N3OS — CID 6905203

IUPAC1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1cccc(C)c1
InChIInChI=1S/C16H17N3OS/c1-12-6-5-7-13(10-12)11-17-19-16(21)18-14-8-3-4-9-15(14)20-2/h3-11H,1-2H3,(H2,18,19,21)/b17-11+
InChIKeySWEOWLIUIMWNKO-GZTJUZNOSA-N
MW299.40 g/mol
LogP3.32
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea

1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea (PubChem CID 6905203) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
PubChem CID6905203
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1cccc(C)c1
InChIInChI=1S/C16H17N3OS/c1-12-6-5-7-13(10-12)11-17-19-16(21)18-14-8-3-4-9-15(14)20-2/h3-11H,1-2H3,(H2,18,19,21)/b17-11+
InChIKeySWEOWLIUIMWNKO-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea (CID 6905203) is 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea is COc1ccccc1NC(=S)N/N=C/c1cccc(C)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
The InChIKey is SWEOWLIUIMWNKO-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-6-5-7-13(10-12)11-17-19-16(21)18-14-8-3-4-9-15(14)20-2/h3-11H,1-2H3,(H2,18,19,21)/b17-11+.
What are the key properties of 1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]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-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6905203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).