1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea

C15H14N4O2S — CID 71583505

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea
SMILESO=C(NCC(O)c1ccccc1)Nc1ccc2nnsc2c1
InChIInChI=1S/C15H14N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8,13,20H,9H2,(H2,16,17,21)
InChIKeyNNNVEMUGVAIONS-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.55
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea

1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea (PubChem CID 71583505) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea
PubChem CID71583505
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea
SMILESO=C(NCC(O)c1ccccc1)Nc1ccc2nnsc2c1
InChIInChI=1S/C15H14N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8,13,20H,9H2,(H2,16,17,21)
InChIKeyNNNVEMUGVAIONS-UHFFFAOYSA-N
XLogP2.55
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 71583507
1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea
CID 71583724
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 110890730
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea
CID 71583716
1-(4-ethoxyphenyl)-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 95157706
1-[(2S)-2-hydroxy-2-phenylethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 94028409
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 95774085
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231
1-(2-hydroxy-2-phenylethyl)-3-thiophen-2-ylurea
CID 2812623

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea (CID 71583505) is 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea is O=C(NCC(O)c1ccccc1)Nc1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea?
The InChIKey is NNNVEMUGVAIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8,13,20H,9H2,(H2,16,17,21).
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea?
1-(1,2,3-benzothiadiazol-6-yl)-3-(2-hydroxy-2-phenylethyl)urea has a molecular weight of 314.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 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-hydroxy-2-phenylethyl)urea is sourced from PubChem (CID 71583505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).