1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea

C20H26N2S — CID 100745564

IUPAC1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](c2ccccc2C)C(C)C)c1
InChIInChI=1S/C20H26N2S/c1-13(2)19(17-9-7-6-8-15(17)4)22-20(23)21-18-12-14(3)10-11-16(18)5/h6-13,19H,1-5H3,(H2,21,22,23)/t19-/m1/s1
InChIKeyCEXNCZMTSLLIKH-LJQANCHMSA-N
MW326.51 g/mol
LogP5.30
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea

1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea (PubChem CID 100745564) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
PubChem CID100745564
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](c2ccccc2C)C(C)C)c1
InChIInChI=1S/C20H26N2S/c1-13(2)19(17-9-7-6-8-15(17)4)22-20(23)21-18-12-14(3)10-11-16(18)5/h6-13,19H,1-5H3,(H2,21,22,23)/t19-/m1/s1
InChIKeyCEXNCZMTSLLIKH-LJQANCHMSA-N
XLogP5.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.30
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-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 133218117
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218095
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea (CID 100745564) is 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea is Cc1ccc(C)c(NC(=S)N[C@@H](c2ccccc2C)C(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is CEXNCZMTSLLIKH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H26N2S/c1-13(2)19(17-9-7-6-8-15(17)4)22-20(23)21-18-12-14(3)10-11-16(18)5/h6-13,19H,1-5H3,(H2,21,22,23)/t19-/m1/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 326.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100745564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).