1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea

C12H13FN4O2S — CID 13466299

IUPAC1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1nn(Cc2cccc(F)c2)c(=O)s1
InChIInChI=1S/C12H13FN4O2S/c1-14-10(18)16(2)11-15-17(12(19)20-11)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyKHPQKNSVJJNKLV-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.27
Rot. Bonds3

About 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea

1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea (PubChem CID 13466299) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
PubChem CID13466299
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1nn(Cc2cccc(F)c2)c(=O)s1
InChIInChI=1S/C12H13FN4O2S/c1-14-10(18)16(2)11-15-17(12(19)20-11)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyKHPQKNSVJJNKLV-UHFFFAOYSA-N
XLogP1.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea (CID 13466299) is 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea is CNC(=O)N(C)c1nn(Cc2cccc(F)c2)c(=O)s1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
The InChIKey is KHPQKNSVJJNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-14-10(18)16(2)11-15-17(12(19)20-11)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea has a molecular weight of 296.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea is sourced from PubChem (CID 13466299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).