3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea

C17H21N3S — CID 17371348

IUPAC3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(C)CCc2ccccn2)c(C)c1
InChIInChI=1S/C17H21N3S/c1-13-7-8-16(14(2)12-13)19-17(21)20(3)11-9-15-6-4-5-10-18-15/h4-8,10,12H,9,11H2,1-3H3,(H,19,21)
InChIKeyHBAAXMHSXDATRU-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.57
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea

3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea (PubChem CID 17371348) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
PubChem CID17371348
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(C)CCc2ccccn2)c(C)c1
InChIInChI=1S/C17H21N3S/c1-13-7-8-16(14(2)12-13)19-17(21)20(3)11-9-15-6-4-5-10-18-15/h4-8,10,12H,9,11H2,1-3H3,(H,19,21)
InChIKeyHBAAXMHSXDATRU-UHFFFAOYSA-N
XLogP3.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl(2-pyridin-2-ylethyl)carbamodithioic acid
CID 88510653
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-(2,4-dimethylphenyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999125
N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide
CID 21097706
copper 1-methyl-1-(2-pyridin-2-ylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910226
N-(2,4-dimethylphenyl)-2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389560
N-methyl-N-(2-pyridin-2-ylethyl)prop-1-en-2-amine
CID 178172839
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111938370
2,5-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 60720537
ethane;N-methyl-N-(2-pyridin-2-ylethyl)prop-1-en-2-amine
CID 178172838
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
1-methyl-3-phenyl-1-(pyridin-2-ylmethyl)thiourea
CID 115587724

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea (CID 17371348) is 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea is Cc1ccc(NC(=S)N(C)CCc2ccccn2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is HBAAXMHSXDATRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13-7-8-16(14(2)12-13)19-17(21)20(3)11-9-15-6-4-5-10-18-15/h4-8,10,12H,9,11H2,1-3H3,(H,19,21).
What are the key properties of 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea?
3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 17371348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).