1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

C12H13FN4OS — CID 881073

IUPAC1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C12H13FN4OS/c1-2-5-10-16-17-12(19-10)15-11(18)14-9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H2,14,15,17,18)
InChIKeyNRCCIFSCHOKIHH-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.27
Rot. Bonds4

About 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 881073) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID881073
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C12H13FN4OS/c1-2-5-10-16-17-12(19-10)15-11(18)14-9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H2,14,15,17,18)
InChIKeyNRCCIFSCHOKIHH-UHFFFAOYSA-N
XLogP3.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 881073) is 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)Nc2ccccc2F)s1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is NRCCIFSCHOKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-2-5-10-16-17-12(19-10)15-11(18)14-9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H2,14,15,17,18).
What are the key properties of 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 280.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 881073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).