1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea

C13H9ClN4O2S — CID 921361

IUPAC1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)s1
InChIInChI=1S/C13H9ClN4O2S/c14-8-3-5-9(6-4-8)15-12(19)16-13-18-17-11(21-13)10-2-1-7-20-10/h1-7H,(H2,15,16,18,19)
InChIKeyNETJXPMKILVIQQ-UHFFFAOYSA-N
MW320.76 g/mol
LogP4.10
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 921361) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID921361
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)s1
InChIInChI=1S/C13H9ClN4O2S/c14-8-3-5-9(6-4-8)15-12(19)16-13-18-17-11(21-13)10-2-1-7-20-10/h1-7H,(H2,15,16,18,19)
InChIKeyNETJXPMKILVIQQ-UHFFFAOYSA-N
XLogP4.10
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 921361) is 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is NETJXPMKILVIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-8-3-5-9(6-4-8)15-12(19)16-13-18-17-11(21-13)10-2-1-7-20-10/h1-7H,(H2,15,16,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 320.76 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 921361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).