1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea

C13H16N4OS — CID 1072944

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylurea
SMILESC1CCC(CC1)NC(=O)NC2=CC3=NSN=C3C=C2
InChIInChI=1S/C13H16N4OS/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h6-9H,1-5H2,(H2,14,15,18)
InChIKeyXPTCSEGXLJSYKX-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.60
Rot. Bonds2

About 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea

1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea (PubChem CID 1072944) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylurea.

Molecular Properties

Compound Name1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea
PubChem CID1072944
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylurea
SMILESC1CCC(CC1)NC(=O)NC2=CC3=NSN=C3C=C2
InChIInChI=1S/C13H16N4OS/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h6-9H,1-5H2,(H2,14,15,18)
InChIKeyXPTCSEGXLJSYKX-UHFFFAOYSA-N
XLogP2.60
TPSA95.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea?
The IUPAC name of 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea (CID 1072944) is 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylurea.
What is the SMILES notation for 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea?
The canonical SMILES for 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea is C1CCC(CC1)NC(=O)NC2=CC3=NSN=C3C=C2.
What is the InChIKey of 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea?
The InChIKey is XPTCSEGXLJSYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h6-9H,1-5H2,(H2,14,15,18).
What are the key properties of 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea?
1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea has a molecular weight of 276.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea is sourced from PubChem (CID 1072944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).