1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea

C18H21N3OS — CID 6901164

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C18H21N3OS/c1-4-22-16-10-8-15(9-11-16)12-19-21-18(23)20-17-13(2)6-5-7-14(17)3/h5-12H,4H2,1-3H3,(H2,20,21,23)/b19-12+
InChIKeyFLZMETYVJNPQMX-XDHOZWIPSA-N
MW327.45 g/mol
LogP4.02
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 6901164) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea
PubChem CID6901164
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C18H21N3OS/c1-4-22-16-10-8-15(9-11-16)12-19-21-18(23)20-17-13(2)6-5-7-14(17)3/h5-12H,4H2,1-3H3,(H2,20,21,23)/b19-12+
InChIKeyFLZMETYVJNPQMX-XDHOZWIPSA-N
XLogP4.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.02
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-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea (CID 6901164) is 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is FLZMETYVJNPQMX-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-4-22-16-10-8-15(9-11-16)12-19-21-18(23)20-17-13(2)6-5-7-14(17)3/h5-12H,4H2,1-3H3,(H2,20,21,23)/b19-12+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 327.45 g/mol, XLogP of 4.02, 5 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)-(4-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6901164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).