1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea

C9H10N4O2S — CID 3149528

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea
SMILESC1=CC2=NSN=C2C=C1NC(=O)NCCO
InChIInChI=1S/C9H10N4O2S/c14-4-3-10-9(15)11-6-1-2-7-8(5-6)13-16-12-7/h1-2,5,14H,3-4H2,(H2,10,11,15)
InChIKeyDYSHTSRUGBHSRK-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.10
Rot. Bonds3

About 1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea

1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea (PubChem CID 3149528) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea
PubChem CID3149528
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea
SMILESC1=CC2=NSN=C2C=C1NC(=O)NCCO
InChIInChI=1S/C9H10N4O2S/c14-4-3-10-9(15)11-6-1-2-7-8(5-6)13-16-12-7/h1-2,5,14H,3-4H2,(H2,10,11,15)
InChIKeyDYSHTSRUGBHSRK-UHFFFAOYSA-N
XLogP0.10
TPSA115.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity254

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.10
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)urea?
The IUPAC name of 1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea (CID 3149528) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea is C1=CC2=NSN=C2C=C1NC(=O)NCCO.
What is the InChIKey of 1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea?
The InChIKey is DYSHTSRUGBHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c14-4-3-10-9(15)11-6-1-2-7-8(5-6)13-16-12-7/h1-2,5,14H,3-4H2,(H2,10,11,15).
What are the key properties of 1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea?
1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea has a molecular weight of 238.27 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 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-(2-hydroxyethyl)urea is sourced from PubChem (CID 3149528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).