3-(3,4-dimethylphenyl)-1,1-dimethylthiourea

C11H16N2S — CID 2731044

IUPAC3-(3,4-dimethylphenyl)-1,1-dimethylthiourea
SMILESCc1ccc(NC(=S)N(C)C)cc1C
InChIInChI=1S/C11H16N2S/c1-8-5-6-10(7-9(8)2)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14)
InChIKeyWFIGMVFPEZTTAO-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.56
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea

3-(3,4-dimethylphenyl)-1,1-dimethylthiourea (PubChem CID 2731044) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,1-dimethylthiourea
PubChem CID2731044
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-(3,4-dimethylphenyl)-1,1-dimethylthiourea
SMILESCc1ccc(NC(=S)N(C)C)cc1C
InChIInChI=1S/C11H16N2S/c1-8-5-6-10(7-9(8)2)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14)
InChIKeyWFIGMVFPEZTTAO-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.56
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-(3,4-dimethylphenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea (CID 2731044) is 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea is Cc1ccc(NC(=S)N(C)C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea?
The InChIKey is WFIGMVFPEZTTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-8-5-6-10(7-9(8)2)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14).
What are the key properties of 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea?
3-(3,4-dimethylphenyl)-1,1-dimethylthiourea has a molecular weight of 208.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 2731044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).