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

C16H13FN4OS — CID 784938

IUPAC1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C16H13FN4OS/c17-13-9-5-4-6-11(13)10-14-20-21-16(23-14)19-15(22)18-12-7-2-1-3-8-12/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyNFNQBHNPIONCQF-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.91
Rot. Bonds4

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

1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 784938) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID784938
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C16H13FN4OS/c17-13-9-5-4-6-11(13)10-14-20-21-16(23-14)19-15(22)18-12-7-2-1-3-8-12/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyNFNQBHNPIONCQF-UHFFFAOYSA-N
XLogP3.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 784938) is 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is NFNQBHNPIONCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-13-9-5-4-6-11(13)10-14-20-21-16(23-14)19-15(22)18-12-7-2-1-3-8-12/h1-9H,10H2,(H2,18,19,21,22).
What are the key properties of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 328.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 784938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).