1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea

C13H11N5OS — CID 71583724

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)Nc1ccc2nnsc2c1
InChIInChI=1S/C13H11N5OS/c19-13(15-8-10-3-1-2-6-14-10)16-9-4-5-11-12(7-9)20-18-17-11/h1-7H,8H2,(H2,15,16,19)
InChIKeyJMKLDYHWEXOMBB-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.41
Rot. Bonds3

About 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea

1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea (PubChem CID 71583724) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea
PubChem CID71583724
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)Nc1ccc2nnsc2c1
InChIInChI=1S/C13H11N5OS/c19-13(15-8-10-3-1-2-6-14-10)16-9-4-5-11-12(7-9)20-18-17-11/h1-7H,8H2,(H2,15,16,19)
InChIKeyJMKLDYHWEXOMBB-UHFFFAOYSA-N
XLogP2.41
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
2-fluoro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191402
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-2-ylmethyl)urea
CID 24664385
1-[4-[2-(diethylamino)ethyl]phenyl]-3-(pyridin-2-ylmethyl)urea
CID 119047435
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(oxan-4-yl)ethyl]urea
CID 71583716
N-[2-(pyridin-2-ylmethylcarbamoylamino)-4-pyridinyl]pyridine-2-carboxamide
CID 66971557
N,2-dimethyl-N-propan-2-yl-5-(pyridin-2-ylmethylcarbamoylamino)benzamide
CID 99839674
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
3-[(1R,2R)-2-[2-(1,2,3-benzothiadiazol-6-yl)acetyl]cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide
CID 157247305
1-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 47032165

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea (CID 71583724) is 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea is O=C(NCc1ccccn1)Nc1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea?
The InChIKey is JMKLDYHWEXOMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c19-13(15-8-10-3-1-2-6-14-10)16-9-4-5-11-12(7-9)20-18-17-11/h1-7H,8H2,(H2,15,16,19).
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea?
1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea has a molecular weight of 285.33 g/mol, XLogP of 2.41, 3 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-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 71583724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).