1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea

C18H17FN4OS2 — CID 1414741

IUPAC1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cccc(CSCc2nnc(NC(=O)Nc3ccccc3F)s2)c1
InChIInChI=1S/C18H17FN4OS2/c1-12-5-4-6-13(9-12)10-25-11-16-22-23-18(26-16)21-17(24)20-15-8-3-2-7-14(15)19/h2-9H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyXXTHCESIXRBIPA-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.06
Rot. Bonds6

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

1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1414741) has the molecular formula C18H17FN4OS2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1414741
Molecular FormulaC18H17FN4OS2
Molecular Weight388.49 g/mol
Exact Mass388.08
IUPAC Name1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cccc(CSCc2nnc(NC(=O)Nc3ccccc3F)s2)c1
InChIInChI=1S/C18H17FN4OS2/c1-12-5-4-6-13(9-12)10-25-11-16-22-23-18(26-16)21-17(24)20-15-8-3-2-7-14(15)19/h2-9H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyXXTHCESIXRBIPA-UHFFFAOYSA-N
XLogP5.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea (CID 1414741) is 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea is Cc1cccc(CSCc2nnc(NC(=O)Nc3ccccc3F)s2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is XXTHCESIXRBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS2/c1-12-5-4-6-13(9-12)10-25-11-16-22-23-18(26-16)21-17(24)20-15-8-3-2-7-14(15)19/h2-9H,10-11H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 388.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1414741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).