1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea

C14H18N4O2S — CID 71583716

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea
SMILESO=C(NCCC1CCOCC1)Nc1ccc2nnsc2c1
InChIInChI=1S/C14H18N4O2S/c19-14(15-6-3-10-4-7-20-8-5-10)16-11-1-2-12-13(9-11)21-18-17-12/h1-2,9-10H,3-8H2,(H2,15,16,19)
InChIKeyMWKAFWOLSRTBHM-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.63
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea

1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea (PubChem CID 71583716) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea
PubChem CID71583716
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea
SMILESO=C(NCCC1CCOCC1)Nc1ccc2nnsc2c1
InChIInChI=1S/C14H18N4O2S/c19-14(15-6-3-10-4-7-20-8-5-10)16-11-1-2-12-13(9-11)21-18-17-12/h1-2,9-10H,3-8H2,(H2,15,16,19)
InChIKeyMWKAFWOLSRTBHM-UHFFFAOYSA-N
XLogP2.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea (CID 71583716) is 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea is O=C(NCCC1CCOCC1)Nc1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea?
The InChIKey is MWKAFWOLSRTBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c19-14(15-6-3-10-4-7-20-8-5-10)16-11-1-2-12-13(9-11)21-18-17-12/h1-2,9-10H,3-8H2,(H2,15,16,19).
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea?
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea has a molecular weight of 306.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea is sourced from PubChem (CID 71583716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).