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

C22H21N3OS — CID 6904284

IUPAC1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H21N3OS/c1-17-8-5-6-13-21(17)24-22(27)25-23-15-19-11-7-12-20(14-19)26-16-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15+
InChIKeyMEMICAADJPLMOX-HZHRSRAPSA-N
MW375.50 g/mol
LogP4.89
Rot. Bonds6

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

1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 6904284) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID6904284
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H21N3OS/c1-17-8-5-6-13-21(17)24-22(27)25-23-15-19-11-7-12-20(14-19)26-16-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15+
InChIKeyMEMICAADJPLMOX-HZHRSRAPSA-N
XLogP4.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.89
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-(2-methoxyphenyl)-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2394274
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-(3-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
N-(5-chloro-2-methylphenyl)-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 126013831
2-(2,6-dimethylanilino)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6052254
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]methanamine
CID 110337182
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea (CID 6904284) is 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea is Cc1ccccc1NC(=S)N/N=C/c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is MEMICAADJPLMOX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-17-8-5-6-13-21(17)24-22(27)25-23-15-19-11-7-12-20(14-19)26-16-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15+.
What are the key properties of 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 375.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).