1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea

C16H26N2S — CID 19651723

IUPAC1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C16H26N2S/c1-4-6-7-14(5-2)12-17-16(19)18-15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3,(H2,17,18,19)
InChIKeyBEAXNXHMVLSGGG-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.50
Rot. Bonds7

About 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea

1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea (PubChem CID 19651723) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
PubChem CID19651723
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
SMILESCCCCC(CC)CNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C16H26N2S/c1-4-6-7-14(5-2)12-17-16(19)18-15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3,(H2,17,18,19)
InChIKeyBEAXNXHMVLSGGG-UHFFFAOYSA-N
XLogP4.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.50
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-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
CID 19651746
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
4-ethyl-1-(4-methylphenyl)octane-2-thione
CID 144875666
N-(2-ethylhexyl)-N'-phenyloxamide
CID 3102544
ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide
CID 161032414
1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea
CID 137390656
1-(2-ethylhexyl)-3-(furan-2-ylmethyl)thiourea
CID 19651782
N'-(3,5-dimethylphenyl)-N-(2-ethylhexyl)oxamide
CID 4272614

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea (CID 19651723) is 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea is CCCCC(CC)CNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea?
The InChIKey is BEAXNXHMVLSGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-6-7-14(5-2)12-17-16(19)18-15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea?
1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea has a molecular weight of 278.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19651723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).