1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea

C15H17N3OS — CID 90298994

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
SMILESCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C15H17N3OS/c1-10-5-4-6-11(2)14(10)17-15(19)18-16-9-13-8-7-12(3)20-13/h4-9H,1-3H3,(H2,17,18,19)/b16-9+
InChIKeyDCUPLGARSDQPGH-CXUHLZMHSA-N
MW287.39 g/mol
LogP3.83
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea (PubChem CID 90298994) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
PubChem CID90298994
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
SMILESCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C15H17N3OS/c1-10-5-4-6-11(2)14(10)17-15(19)18-16-9-13-8-7-12(3)20-13/h4-9H,1-3H3,(H2,17,18,19)/b16-9+
InChIKeyDCUPLGARSDQPGH-CXUHLZMHSA-N
XLogP3.83
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea (CID 90298994) is 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea is Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)s1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?
The InChIKey is DCUPLGARSDQPGH-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10-5-4-6-11(2)14(10)17-15(19)18-16-9-13-8-7-12(3)20-13/h4-9H,1-3H3,(H2,17,18,19)/b16-9+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea has a molecular weight of 287.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea is sourced from PubChem (CID 90298994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).