1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea

C17H20N2S — CID 800445

IUPAC1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)c(C)c1
InChIInChI=1S/C17H20N2S/c1-13-8-9-16(14(2)12-13)19-17(20)18-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyCAMCCOHFUWSHGW-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.83
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea

1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 800445) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea
PubChem CID800445
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccc2)c(C)c1
InChIInChI=1S/C17H20N2S/c1-13-8-9-16(14(2)12-13)19-17(20)18-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyCAMCCOHFUWSHGW-UHFFFAOYSA-N
XLogP3.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.83
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

N-(2-Methylphenyl)thiourea
CID 2787703
4,4'-Methylenebis(N-methylaniline)
CID 15735
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
1-(2-Hydroxyethyl)-3-(2,4-xylyl)-2-thiourea
CID 1810978
N-(2,4,6-Trimethylphenyl)thiourea
CID 2731118
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
Benzenamine, 4,4'-methylenebis[N-(1-methylpropyl)-
CID 110640

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea (CID 800445) is 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea is Cc1ccc(NC(=S)NCCc2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is CAMCCOHFUWSHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-13-8-9-16(14(2)12-13)19-17(20)18-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea?
1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 284.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 800445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).