N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H12N4O2S — CID 5328403

IUPACN-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C17H12N4O2S/c1-10-3-2-4-11(7-10)20-17-16-15(18-9-19-17)13-8-12(21(22)23)5-6-14(13)24-16/h2-9H,1H3,(H,18,19,20)
InChIKeyVRACYLKRFFVNRG-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.80
Rot. Bonds3

About N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328403) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328403
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC NameN-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C17H12N4O2S/c1-10-3-2-4-11(7-10)20-17-16-15(18-9-19-17)13-8-12(21(22)23)5-6-14(13)24-16/h2-9H,1H3,(H,18,19,20)
InChIKeyVRACYLKRFFVNRG-UHFFFAOYSA-N
XLogP4.80
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328403) is N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Cc1cccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is VRACYLKRFFVNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-10-3-2-4-11(7-10)20-17-16-15(18-9-19-17)13-8-12(21(22)23)5-6-14(13)24-16/h2-9H,1H3,(H,18,19,20).
What are the key properties of N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 336.38 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).