1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea

C18H22N2OS — CID 19675144

IUPAC1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC(C)c2cc(C)ccc2C)c1
InChIInChI=1S/C18H22N2OS/c1-12-8-9-13(2)17(10-12)14(3)19-18(22)20-15-6-5-7-16(11-15)21-4/h5-11,14H,1-4H3,(H2,19,20,22)
InChIKeyOHBSOEGDEKOANB-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.36
Rot. Bonds4

About 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea

1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19675144) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID19675144
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC(C)c2cc(C)ccc2C)c1
InChIInChI=1S/C18H22N2OS/c1-12-8-9-13(2)17(10-12)14(3)19-18(22)20-15-6-5-7-16(11-15)21-4/h5-11,14H,1-4H3,(H2,19,20,22)
InChIKeyOHBSOEGDEKOANB-UHFFFAOYSA-N
XLogP4.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.36
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-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
N-[1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 43009880
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 108869124

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 19675144) is 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NC(C)c2cc(C)ccc2C)c1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is OHBSOEGDEKOANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-8-9-13(2)17(10-12)14(3)19-18(22)20-15-6-5-7-16(11-15)21-4/h5-11,14H,1-4H3,(H2,19,20,22).
What are the key properties of 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19675144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).