3-(2,6-dimethylphenyl)-1,1-diethylthiourea

C13H20N2S — CID 3354268

IUPAC3-(2,6-dimethylphenyl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1c(C)cccc1C
InChIInChI=1S/C13H20N2S/c1-5-15(6-2)13(16)14-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H,14,16)
InChIKeyMAWYRUIDOHVPHC-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.34
Rot. Bonds3

About 3-(2,6-dimethylphenyl)-1,1-diethylthiourea

3-(2,6-dimethylphenyl)-1,1-diethylthiourea (PubChem CID 3354268) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1,1-diethylthiourea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1,1-diethylthiourea
PubChem CID3354268
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-(2,6-dimethylphenyl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1c(C)cccc1C
InChIInChI=1S/C13H20N2S/c1-5-15(6-2)13(16)14-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H,14,16)
InChIKeyMAWYRUIDOHVPHC-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1,1-diethylthiourea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1,1-diethylthiourea (CID 3354268) is 3-(2,6-dimethylphenyl)-1,1-diethylthiourea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1,1-diethylthiourea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1,1-diethylthiourea is CCN(CC)C(=S)Nc1c(C)cccc1C.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1,1-diethylthiourea?
The InChIKey is MAWYRUIDOHVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-15(6-2)13(16)14-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H,14,16).
What are the key properties of 3-(2,6-dimethylphenyl)-1,1-diethylthiourea?
3-(2,6-dimethylphenyl)-1,1-diethylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1,1-diethylthiourea is sourced from PubChem (CID 3354268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).