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

C18H22N2S — CID 2421699

IUPAC1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C18H22N2S/c1-12(2)15-10-5-6-11-16(15)19-18(21)20-17-13(3)8-7-9-14(17)4/h5-12H,1-4H3,(H2,19,20,21)
InChIKeyYQTGQMMVQQJDEI-UHFFFAOYSA-N
MW298.46 g/mol
LogP5.24
Rot. Bonds3

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

1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 2421699) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID2421699
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C18H22N2S/c1-12(2)15-10-5-6-11-16(15)19-18(21)20-17-13(3)8-7-9-14(17)4/h5-12H,1-4H3,(H2,19,20,21)
InChIKeyYQTGQMMVQQJDEI-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-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444077
N-(2,6-dimethylphenyl)-2,2-dimethyl-N'-(2-propan-2-ylphenyl)propanediamide
CID 108968066
N-(2-propan-2-ylphenyl)ethanethioamide
CID 123184700
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
2-methoxy-3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099552
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-(4-ethoxyphenyl)-3-(2-methyl-6-propan-2-ylphenyl)thiourea
CID 17264833
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164
1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea
CID 23857093

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea (CID 2421699) is 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1ccccc1C(C)C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is YQTGQMMVQQJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-12(2)15-10-5-6-11-16(15)19-18(21)20-17-13(3)8-7-9-14(17)4/h5-12H,1-4H3,(H2,19,20,21).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
1-(2,6-dimethylphenyl)-3-(2-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-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).