1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

C13H16N4OS — CID 46989563

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1ccc(C)c(CNC(=O)Nc2nc(C)ns2)c1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-14-12(18)16-13-15-10(3)17-19-13/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyPWMMWTJOBYDAMH-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.79
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 46989563) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID46989563
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1ccc(C)c(CNC(=O)Nc2nc(C)ns2)c1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-14-12(18)16-13-15-10(3)17-19-13/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyPWMMWTJOBYDAMH-UHFFFAOYSA-N
XLogP2.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (CID 46989563) is 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is Cc1ccc(C)c(CNC(=O)Nc2nc(C)ns2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is PWMMWTJOBYDAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-14-12(18)16-13-15-10(3)17-19-13/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 276.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 46989563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).