1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

C24H25N3O2S — CID 6878981

IUPAC1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1cccc(C)c1C
InChIInChI=1S/C24H25N3O2S/c1-17-8-7-11-22(18(17)2)29-16-20-14-19(12-13-23(20)28-3)15-25-27-24(30)26-21-9-5-4-6-10-21/h4-15H,16H2,1-3H3,(H2,26,27,30)/b25-15+
InChIKeyKUSYEZKMIVZFKA-MFKUBSTISA-N
MW419.55 g/mol
LogP5.21
Rot. Bonds7

About 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 6878981) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID6878981
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1cccc(C)c1C
InChIInChI=1S/C24H25N3O2S/c1-17-8-7-11-22(18(17)2)29-16-20-14-19(12-13-23(20)28-3)15-25-27-24(30)26-21-9-5-4-6-10-21/h4-15H,16H2,1-3H3,(H2,26,27,30)/b25-15+
InChIKeyKUSYEZKMIVZFKA-MFKUBSTISA-N
XLogP5.21
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.21
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-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (CID 6878981) is 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1cccc(C)c1C.
What is the InChIKey of 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is KUSYEZKMIVZFKA-MFKUBSTISA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-8-7-11-22(18(17)2)29-16-20-14-19(12-13-23(20)28-3)15-25-27-24(30)26-21-9-5-4-6-10-21/h4-15H,16H2,1-3H3,(H2,26,27,30)/b25-15+.
What are the key properties of 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 419.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6878981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).