3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione

C12H13N3O4S — CID 118658724

IUPAC3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
SMILESCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(CSC)c1=O
InChIInChI=1S/C12H13N3O4S/c1-3-13-11(16)9-6-8(15(18)19)4-5-10(9)14(7-20-2)12(13)17/h4-6H,3,7H2,1-2H3
InChIKeyOSNJRRRREZTEFX-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.41
Rot. Bonds4

About 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione

3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione (PubChem CID 118658724) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
PubChem CID118658724
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
SMILESCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(CSC)c1=O
InChIInChI=1S/C12H13N3O4S/c1-3-13-11(16)9-6-8(15(18)19)4-5-10(9)14(7-20-2)12(13)17/h4-6H,3,7H2,1-2H3
InChIKeyOSNJRRRREZTEFX-UHFFFAOYSA-N
XLogP1.41
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
CID 21217745
3-ethyl-6-nitro-1H-quinazoline-2,4-dione
CID 115587409
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
9-ethyl-3-methyl-6-nitro-[1,3]oxazino[6,5-b]indole-2,4-dione
CID 15145302
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55900388
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
1-ethyl-3-methoxy-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248212
1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 168952798
N,1,3-triethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 4093912
9-benzyl-3,6-dinitrocarbazole
CID 5059102

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione?
The IUPAC name of 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione (CID 118658724) is 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione is CCn1c(=O)c2cc([N+](=O)[O-])ccc2n(CSC)c1=O.
What is the InChIKey of 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione?
The InChIKey is OSNJRRRREZTEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-13-11(16)9-6-8(15(18)19)4-5-10(9)14(7-20-2)12(13)17/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione?
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione has a molecular weight of 295.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 118658724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).