1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea

C18H22N2S — CID 699953

IUPAC1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N2S/c1-12(2)15-8-10-16(11-9-15)19-18(21)20-17-13(3)6-5-7-14(17)4/h5-12H,1-4H3,(H2,19,20,21)
InChIKeyXBHUXAPJBZVAOV-UHFFFAOYSA-N
MW298.46 g/mol
LogP5.24
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea

1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 699953) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID699953
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N2S/c1-12(2)15-8-10-16(11-9-15)19-18(21)20-17-13(3)6-5-7-14(17)4/h5-12H,1-4H3,(H2,19,20,21)
InChIKeyXBHUXAPJBZVAOV-UHFFFAOYSA-N
XLogP5.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.46
LogP ≤ 55.24
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-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
2-(2,6-dimethylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 109007530
1-(4-ethoxyphenyl)-3-(2-methyl-6-propan-2-ylphenyl)thiourea
CID 17264833
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
CID 23959784
1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100744697
O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea (CID 699953) is 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is XBHUXAPJBZVAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-12(2)15-8-10-16(11-9-15)19-18(21)20-17-13(3)6-5-7-14(17)4/h5-12H,1-4H3,(H2,19,20,21).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 298.46 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 699953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).