1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea

C17H28N2S — CID 19651746

IUPAC1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C17H28N2S/c1-5-7-8-15(6-2)12-18-17(20)19-16-10-13(3)9-14(4)11-16/h9-11,15H,5-8,12H2,1-4H3,(H2,18,19,20)
InChIKeyXZLZIPOFKXAGLW-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.81
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea

1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea (PubChem CID 19651746) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
PubChem CID19651746
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C17H28N2S/c1-5-7-8-15(6-2)12-18-17(20)19-16-10-13(3)9-14(4)11-16/h9-11,15H,5-8,12H2,1-4H3,(H2,18,19,20)
InChIKeyXZLZIPOFKXAGLW-UHFFFAOYSA-N
XLogP4.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
N'-(3,5-dimethylphenyl)-N-(2-ethylhexyl)oxamide
CID 4272614
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
N-(2-ethylhexyl)carbamodithioate;molybdenum
CID 174269614
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea
CID 19651784
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea
CID 137390656

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea (CID 19651746) is 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea is CCCCC(CC)CNC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea?
The InChIKey is XZLZIPOFKXAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-5-7-8-15(6-2)12-18-17(20)19-16-10-13(3)9-14(4)11-16/h9-11,15H,5-8,12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea?
1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea has a molecular weight of 292.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea is sourced from PubChem (CID 19651746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).