1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea

C12H18N2S — CID 2731087

IUPAC1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(C)C)c(C)c1
InChIInChI=1S/C12H18N2S/c1-8-6-9(2)11(10(3)7-8)13-12(15)14(4)5/h6-7H,1-5H3,(H,13,15)
InChIKeySVJAAQDFSSLLLG-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.87
Rot. Bonds1

About 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea

1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 2731087) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID2731087
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(C)C)c(C)c1
InChIInChI=1S/C12H18N2S/c1-8-6-9(2)11(10(3)7-8)13-12(15)14(4)5/h6-7H,1-5H3,(H,13,15)
InChIKeySVJAAQDFSSLLLG-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
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
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
p-Tolylthiourea
CID 722833
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
1,3-Bis(o-tolyl)thiourea
CID 688028
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
(4-Ethylphenyl)thiourea
CID 2758896
Carbanilide, 4-methylthio-
CID 853904

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea (CID 2731087) is 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)N(C)C)c(C)c1.
What is the InChIKey of 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is SVJAAQDFSSLLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8-6-9(2)11(10(3)7-8)13-12(15)14(4)5/h6-7H,1-5H3,(H,13,15).
What are the key properties of 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea?
1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 222.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 2731087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).