1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea

C23H23N3OS — CID 4024550

IUPAC1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C23H23N3OS/c1-17-7-6-10-22(18(17)2)25-23(28)26-24-15-19-11-13-21(14-12-19)27-16-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,25,26,28)
InChIKeyNZVAIZVLBOWUIY-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.20
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 4024550) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID4024550
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C23H23N3OS/c1-17-7-6-10-22(18(17)2)25-23(28)26-24-15-19-11-13-21(14-12-19)27-16-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,25,26,28)
InChIKeyNZVAIZVLBOWUIY-UHFFFAOYSA-N
XLogP5.20
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.20
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-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
N-(2,3-dimethylphenyl)-N'-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3483823
N-(2,6-dimethylphenyl)-N'-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6176038
1-(2-methoxyphenyl)-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2394274
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
2-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 916420
2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989747
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 4024550) is 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea is Cc1cccc(NC(=S)NN=Cc2ccc(OCc3ccccc3)cc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is NZVAIZVLBOWUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-17-7-6-10-22(18(17)2)25-23(28)26-24-15-19-11-13-21(14-12-19)27-16-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 389.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4024550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).