N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide

C11H8N4OS — CID 70675911

IUPACN'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide
SMILESON/C=N/c1ncnc2c1sc1ccccc12
InChIInChI=1S/C11H8N4OS/c16-15-6-14-11-10-9(12-5-13-11)7-3-1-2-4-8(7)17-10/h1-6,16H,(H,12,13,14,15)
InChIKeyAPJRJSUZIZKKBL-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.48
Rot. Bonds2

About N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide

N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide (PubChem CID 70675911) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide
PubChem CID70675911
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC NameN'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide
SMILESON/C=N/c1ncnc2c1sc1ccccc12
InChIInChI=1S/C11H8N4OS/c16-15-6-14-11-10-9(12-5-13-11)7-3-1-2-4-8(7)17-10/h1-6,16H,(H,12,13,14,15)
InChIKeyAPJRJSUZIZKKBL-UHFFFAOYSA-N
XLogP2.48
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746995
[1]benzothiolo[3,2-b]pyridine
CID 174218515
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245262
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 71453129
1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
CID 57394637
[1]benzothiolo[3,2-b]pyridine;pyridine
CID 158699365
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245268
4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
CID 5328406
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250

Frequently Asked Questions

What is the IUPAC name of N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide?
The IUPAC name of N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide (CID 70675911) is N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide.
What is the SMILES notation for N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide?
The canonical SMILES for N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide is ON/C=N/c1ncnc2c1sc1ccccc12.
What is the InChIKey of N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide?
The InChIKey is APJRJSUZIZKKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c16-15-6-14-11-10-9(12-5-13-11)7-3-1-2-4-8(7)17-10/h1-6,16H,(H,12,13,14,15).
What are the key properties of N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide?
N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide has a molecular weight of 244.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide is sourced from PubChem (CID 70675911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).