1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea

C18H22N2OS — CID 94494107

IUPAC1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C18H22N2OS/c1-4-21-17-8-6-5-7-15(17)12-19-18(22)20-16-10-9-13(2)11-14(16)3/h5-11H,4,12H2,1-3H3,(H2,19,20,22)
InChIKeyGPMMAKYIAZBZNQ-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.19
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea

1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea (PubChem CID 94494107) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
PubChem CID94494107
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C18H22N2OS/c1-4-21-17-8-6-5-7-15(17)12-19-18(22)20-16-10-9-13(2)11-14(16)3/h5-11H,4,12H2,1-3H3,(H2,19,20,22)
InChIKeyGPMMAKYIAZBZNQ-UHFFFAOYSA-N
XLogP4.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.19
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-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
N-[(2-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 29274401
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
2-ethoxy-N-[(2-ethoxyphenyl)methyl]-4-methylaniline
CID 60935397
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 3753198
1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100634916
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701
1-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea (CID 94494107) is 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea is CCOc1ccccc1CNC(=S)Nc1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The InChIKey is GPMMAKYIAZBZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-4-21-17-8-6-5-7-15(17)12-19-18(22)20-16-10-9-13(2)11-14(16)3/h5-11H,4,12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 94494107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).