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

C16H13FN4OS — CID 39781693

IUPAC1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESO=C(NCc1ccc(F)cc1)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-11(7-9-13)10-18-15(22)20-16-19-14(21-23-16)12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21,22)
InChIKeyVSQRKNUPSQOARD-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.67
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 39781693) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID39781693
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESO=C(NCc1ccc(F)cc1)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-11(7-9-13)10-18-15(22)20-16-19-14(21-23-16)12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21,22)
InChIKeyVSQRKNUPSQOARD-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (CID 39781693) is 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is O=C(NCc1ccc(F)cc1)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is VSQRKNUPSQOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-13-8-6-11(7-9-13)10-18-15(22)20-16-19-14(21-23-16)12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 328.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 39781693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).