3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea

C14H17FN4OS — CID 119070227

IUPAC3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea
SMILESCc1nnsc1CN(C)C(=O)NCCc1ccccc1F
InChIInChI=1S/C14H17FN4OS/c1-10-13(21-18-17-10)9-19(2)14(20)16-8-7-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3,(H,16,20)
InChIKeyIGUQLHDWKHQWAH-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.37
Rot. Bonds5

About 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea

3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea (PubChem CID 119070227) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea
PubChem CID119070227
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea
SMILESCc1nnsc1CN(C)C(=O)NCCc1ccccc1F
InChIInChI=1S/C14H17FN4OS/c1-10-13(21-18-17-10)9-19(2)14(20)16-8-7-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3,(H,16,20)
InChIKeyIGUQLHDWKHQWAH-UHFFFAOYSA-N
XLogP2.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea (CID 119070227) is 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea is Cc1nnsc1CN(C)C(=O)NCCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea?
The InChIKey is IGUQLHDWKHQWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-10-13(21-18-17-10)9-19(2)14(20)16-8-7-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3,(H,16,20).
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea?
3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea has a molecular weight of 308.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(4-methylthiadiazol-5-yl)methyl]urea is sourced from PubChem (CID 119070227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).