1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea

C16H18N2OS — CID 3836543

IUPAC1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N2OS/c1-12-7-9-14(10-8-12)18-16(20)17-11-13-5-3-4-6-15(13)19-2/h3-10H,11H2,1-2H3,(H2,17,18,20)
InChIKeyQJRGGLUTGIJTQU-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.49
Rot. Bonds4

About 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea

1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea (PubChem CID 3836543) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
PubChem CID3836543
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N2OS/c1-12-7-9-14(10-8-12)18-16(20)17-11-13-5-3-4-6-15(13)19-2/h3-10H,11H2,1-2H3,(H2,17,18,20)
InChIKeyQJRGGLUTGIJTQU-UHFFFAOYSA-N
XLogP3.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649551
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
N'-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propanediamide
CID 108945706
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
N-[(2-methoxyphenyl)methyl]-3-(4-methylanilino)propanamide
CID 109021998
N-[4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 38206034

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea (CID 3836543) is 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea is COc1ccccc1CNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?
The InChIKey is QJRGGLUTGIJTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-7-9-14(10-8-12)18-16(20)17-11-13-5-3-4-6-15(13)19-2/h3-10H,11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3836543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).