8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione

C18H17N3O4S — CID 12789485

IUPAC8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione
SMILESCC(C)N1C(=S)NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H17N3O4S/c1-10(2)20-14-8-16-15(24-9-25-16)7-13(14)17(19-18(20)26)11-4-3-5-12(6-11)21(22)23/h3-8,10,17H,9H2,1-2H3,(H,19,26)
InChIKeyZGYZNPKPZMQFAO-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.52
Rot. Bonds3

About 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione

8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione (PubChem CID 12789485) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione.

Molecular Properties

Compound Name8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione
PubChem CID12789485
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione
SMILESCC(C)N1C(=S)NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H17N3O4S/c1-10(2)20-14-8-16-15(24-9-25-16)7-13(14)17(19-18(20)26)11-4-3-5-12(6-11)21(22)23/h3-8,10,17H,9H2,1-2H3,(H,19,26)
InChIKeyZGYZNPKPZMQFAO-UHFFFAOYSA-N
XLogP3.52
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
The IUPAC name of 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione (CID 12789485) is 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione.
What is the SMILES notation for 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
The canonical SMILES for 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione is CC(C)N1C(=S)NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3.
What is the InChIKey of 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
The InChIKey is ZGYZNPKPZMQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-10(2)20-14-8-16-15(24-9-25-16)7-13(14)17(19-18(20)26)11-4-3-5-12(6-11)21(22)23/h3-8,10,17H,9H2,1-2H3,(H,19,26).
What are the key properties of 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione has a molecular weight of 371.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione is sourced from PubChem (CID 12789485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).