1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea

C33H44N2S — CID 137390656

IUPAC1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea
SMILESCCCCC(CC)Cc1ccc(NC(=S)NCc2cc(C)c(-c3c(C)cc(C)cc3C)cc2C)cc1
InChIInChI=1S/C33H44N2S/c1-8-10-11-27(9-2)20-28-12-14-30(15-13-28)35-33(36)34-21-29-18-24(5)31(19-23(29)4)32-25(6)16-22(3)17-26(32)7/h12-19,27H,8-11,20-21H2,1-7H3,(H2,34,35,36)
InChIKeySTHQOAJDWFMMSO-UHFFFAOYSA-N
MW500.80 g/mol
LogP9.14
Rot. Bonds10

About 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea

1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea (PubChem CID 137390656) has the molecular formula C33H44N2S and a molecular weight of 500.80 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea
PubChem CID137390656
Molecular FormulaC33H44N2S
Molecular Weight500.80 g/mol
Exact Mass500.32
IUPAC Name1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea
SMILESCCCCC(CC)Cc1ccc(NC(=S)NCc2cc(C)c(-c3c(C)cc(C)cc3C)cc2C)cc1
InChIInChI=1S/C33H44N2S/c1-8-10-11-27(9-2)20-28-12-14-30(15-13-28)35-33(36)34-21-29-18-24(5)31(19-23(29)4)32-25(6)16-22(3)17-26(32)7/h12-19,27H,8-11,20-21H2,1-7H3,(H2,34,35,36)
InChIKeySTHQOAJDWFMMSO-UHFFFAOYSA-N
XLogP9.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.80
LogP ≤ 59.14
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
1-(3,5-dimethylphenyl)-3-(2-ethylhexyl)thiourea
CID 19651746
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
4-ethyl-1-(4-methylphenyl)octan-2-ol
CID 63410684
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
N'-(3,5-dimethylphenyl)-N-(2-ethylhexyl)oxamide
CID 4272614
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea?
The IUPAC name of 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea (CID 137390656) is 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea?
The canonical SMILES for 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea is CCCCC(CC)Cc1ccc(NC(=S)NCc2cc(C)c(-c3c(C)cc(C)cc3C)cc2C)cc1.
What is the InChIKey of 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea?
The InChIKey is STHQOAJDWFMMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2S/c1-8-10-11-27(9-2)20-28-12-14-30(15-13-28)35-33(36)34-21-29-18-24(5)31(19-23(29)4)32-25(6)16-22(3)17-26(32)7/h12-19,27H,8-11,20-21H2,1-7H3,(H2,34,35,36).
What are the key properties of 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea?
1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea has a molecular weight of 500.80 g/mol, XLogP of 9.14, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]methyl]-3-[4-(2-ethylhexyl)phenyl]thiourea is sourced from PubChem (CID 137390656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).