7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H12N4S — CID 88992379

IUPAC7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ccccc1-c1ccc2c(c1)sc1c(N)ncnc12
InChIInChI=1S/C16H12N4S/c17-12-4-2-1-3-10(12)9-5-6-11-13(7-9)21-15-14(11)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20)
InChIKeyWMTOSEWTERVZQM-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.68
Rot. Bonds1

About 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 88992379) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID88992379
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ccccc1-c1ccc2c(c1)sc1c(N)ncnc12
InChIInChI=1S/C16H12N4S/c17-12-4-2-1-3-10(12)9-5-6-11-13(7-9)21-15-14(11)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20)
InChIKeyWMTOSEWTERVZQM-UHFFFAOYSA-N
XLogP3.68
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol
CID 88992383
7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66550768
7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 70812854
[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea
CID 66549151
tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
CID 70812945
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
8-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 154276626
3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea
CID 123190076
7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 123722456
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
2-[3-(2-aminophenyl)phenyl]aniline
CID 69336555

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 88992379) is 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1ccccc1-c1ccc2c(c1)sc1c(N)ncnc12.
What is the InChIKey of 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WMTOSEWTERVZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c17-12-4-2-1-3-10(12)9-5-6-11-13(7-9)21-15-14(11)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20).
What are the key properties of 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 292.37 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 88992379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).