1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea

C20H26N2S — CID 133216449

IUPAC1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cc(C)cc(C)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C20H26N2S/c1-6-19(17-8-7-15(4)16(5)12-17)22-20(23)21-18-10-13(2)9-14(3)11-18/h7-12,19H,6H2,1-5H3,(H2,21,22,23)
InChIKeyFTDRFFNYWVIXAO-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.36
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea

1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea (PubChem CID 133216449) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
PubChem CID133216449
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1cc(C)cc(C)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C20H26N2S/c1-6-19(17-8-7-15(4)16(5)12-17)22-20(23)21-18-10-13(2)9-14(3)11-18/h7-12,19H,6H2,1-5H3,(H2,21,22,23)
InChIKeyFTDRFFNYWVIXAO-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216307
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)propyl]thiourea
CID 100731065
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 133216504
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100731749
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
CID 100733459
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
CID 100644151

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea (CID 133216449) is 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea is CCC(NC(=S)Nc1cc(C)cc(C)c1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea?
The InChIKey is FTDRFFNYWVIXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-6-19(17-8-7-15(4)16(5)12-17)22-20(23)21-18-10-13(2)9-14(3)11-18/h7-12,19H,6H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea?
1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea has a molecular weight of 326.51 g/mol, XLogP of 5.36, 4 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-[1-(3,4-dimethylphenyl)propyl]thiourea is sourced from PubChem (CID 133216449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).