3-(2,5-dimethylphenyl)-1,1-dimethylthiourea

C11H16N2S — CID 2731441

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

About 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea

3-(2,5-dimethylphenyl)-1,1-dimethylthiourea (PubChem CID 2731441) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1,1-dimethylthiourea
PubChem CID2731441
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-(2,5-dimethylphenyl)-1,1-dimethylthiourea
SMILESCc1ccc(C)c(NC(=S)N(C)C)c1
InChIInChI=1S/C11H16N2S/c1-8-5-6-9(2)10(7-8)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14)
InChIKeyPLEQLRPCCKRYJZ-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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Related Compounds

N-(2-Methylphenyl)thiourea
CID 2787703
Methyl-2-mercaptobenzimidazole
CID 3034478
Thiourea, (3-methylphenyl)-
CID 701727
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689
4,7-Dimethylquinoline-2-thiol
CID 3404081
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1,3-Bis(o-tolyl)thiourea
CID 688028
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea (CID 2731441) is 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea is Cc1ccc(C)c(NC(=S)N(C)C)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea?
The InChIKey is PLEQLRPCCKRYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-8-5-6-9(2)10(7-8)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14).
What are the key properties of 3-(2,5-dimethylphenyl)-1,1-dimethylthiourea?
3-(2,5-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-(2,5-dimethylphenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 2731441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).