1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea

C17H20N2OS — CID 92541792

IUPAC1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea
SMILESCc1ccc(OCCNC(=S)Nc2ccccc2)c(C)c1
InChIInChI=1S/C17H20N2OS/c1-13-8-9-16(14(2)12-13)20-11-10-18-17(21)19-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyIRTIJZMOQRNVNK-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea

1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea (PubChem CID 92541792) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea
PubChem CID92541792
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea
SMILESCc1ccc(OCCNC(=S)Nc2ccccc2)c(C)c1
InChIInChI=1S/C17H20N2OS/c1-13-8-9-16(14(2)12-13)20-11-10-18-17(21)19-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyIRTIJZMOQRNVNK-UHFFFAOYSA-N
XLogP3.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 31448668
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
N-[2-(2,4-dimethylphenoxy)ethyl]-2-phenylsulfanylacetamide
CID 26446526
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 18198635
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea (CID 92541792) is 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea is Cc1ccc(OCCNC(=S)Nc2ccccc2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea?
The InChIKey is IRTIJZMOQRNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-8-9-16(14(2)12-13)20-11-10-18-17(21)19-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea?
1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea has a molecular weight of 300.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea is sourced from PubChem (CID 92541792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).