1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea

C12H10N4O2S — CID 2055854

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)Nc1ccc2nsnc2c1
InChIInChI=1S/C12H10N4O2S/c17-12(13-7-9-2-1-5-18-9)14-8-3-4-10-11(6-8)16-19-15-10/h1-6H,7H2,(H2,13,14,17)
InChIKeyIMRMESCFQPEPOQ-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.61
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea

1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea (PubChem CID 2055854) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea
PubChem CID2055854
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)Nc1ccc2nsnc2c1
InChIInChI=1S/C12H10N4O2S/c17-12(13-7-9-2-1-5-18-9)14-8-3-4-10-11(6-8)16-19-15-10/h1-6H,7H2,(H2,13,14,17)
InChIKeyIMRMESCFQPEPOQ-UHFFFAOYSA-N
XLogP2.61
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea (CID 2055854) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea is O=C(NCc1ccco1)Nc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea?
The InChIKey is IMRMESCFQPEPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-12(13-7-9-2-1-5-18-9)14-8-3-4-10-11(6-8)16-19-15-10/h1-6H,7H2,(H2,13,14,17).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea has a molecular weight of 274.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 2055854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).