6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine

C15H12N6O2S — CID 87256211

IUPAC6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)c2c(n1)-c1sc(N)nc1CC2
InChIInChI=1S/C15H12N6O2S/c16-14-19-11(7-2-1-3-8(6-7)21(22)23)9-4-5-10-13(12(9)20-14)24-15(17)18-10/h1-3,6H,4-5H2,(H2,17,18)(H2,16,19,20)
InChIKeyVSUABTWISOBAQJ-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.44
Rot. Bonds2

About 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine

6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine (PubChem CID 87256211) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine.

Molecular Properties

Compound Name6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
PubChem CID87256211
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)c2c(n1)-c1sc(N)nc1CC2
InChIInChI=1S/C15H12N6O2S/c16-14-19-11(7-2-1-3-8(6-7)21(22)23)9-4-5-10-13(12(9)20-14)24-15(17)18-10/h1-3,6H,4-5H2,(H2,17,18)(H2,16,19,20)
InChIKeyVSUABTWISOBAQJ-UHFFFAOYSA-N
XLogP2.44
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
The IUPAC name of 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine (CID 87256211) is 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine.
What is the SMILES notation for 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
The canonical SMILES for 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine is Nc1nc(-c2cccc([N+](=O)[O-])c2)c2c(n1)-c1sc(N)nc1CC2.
What is the InChIKey of 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
The InChIKey is VSUABTWISOBAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c16-14-19-11(7-2-1-3-8(6-7)21(22)23)9-4-5-10-13(12(9)20-14)24-15(17)18-10/h1-3,6H,4-5H2,(H2,17,18)(H2,16,19,20).
What are the key properties of 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine has a molecular weight of 340.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine is sourced from PubChem (CID 87256211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).