1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C14H10ClN5OS — CID 808844

IUPAC1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C14H10ClN5OS/c15-10-2-1-3-11(8-10)17-13(21)18-14-20-19-12(22-14)9-4-6-16-7-5-9/h1-8H,(H2,17,18,20,21)
InChIKeyWAUBPIYCKFHHSE-UHFFFAOYSA-N
MW331.79 g/mol
LogP3.90
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 808844) has the molecular formula C14H10ClN5OS and a molecular weight of 331.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID808844
Molecular FormulaC14H10ClN5OS
Molecular Weight331.79 g/mol
Exact Mass331.03
IUPAC Name1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C14H10ClN5OS/c15-10-2-1-3-11(8-10)17-13(21)18-14-20-19-12(22-14)9-4-6-16-7-5-9/h1-8H,(H2,17,18,20,21)
InChIKeyWAUBPIYCKFHHSE-UHFFFAOYSA-N
XLogP3.90
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 808844) is 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is WAUBPIYCKFHHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5OS/c15-10-2-1-3-11(8-10)17-13(21)18-14-20-19-12(22-14)9-4-6-16-7-5-9/h1-8H,(H2,17,18,20,21).
What are the key properties of 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 331.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 808844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).