2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C15H18F3N3OS — CID 178097651

IUPAC2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC(C)C.Cc1nc2cc(C(F)(F)F)c(/C=N/S)cc2c(=O)[nH]1
InChIInChI=1S/C11H8F3N3OS.C4H10/c1-5-16-9-3-8(11(12,13)14)6(4-15-19)2-7(9)10(18)17-5;1-4(2)3/h2-4,19H,1H3,(H,16,17,18);4H,1-3H3/b15-4+;
InChIKeyJIDJHFBDJKRUBW-HDNKIUSMSA-N
MW345.39 g/mol
LogP4.18
Rot. Bonds1

About 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097651) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097651
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC Name2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC(C)C.Cc1nc2cc(C(F)(F)F)c(/C=N/S)cc2c(=O)[nH]1
InChIInChI=1S/C11H8F3N3OS.C4H10/c1-5-16-9-3-8(11(12,13)14)6(4-15-19)2-7(9)10(18)17-5;1-4(2)3/h2-4,19H,1H3,(H,16,17,18);4H,1-3H3/b15-4+;
InChIKeyJIDJHFBDJKRUBW-HDNKIUSMSA-N
XLogP4.18
TPSA58.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097390
2-cyclopropyl-6-[(E)-prop-1-enyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098064
6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178098237
6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097427
6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097192
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid
CID 166092343
6-iodo-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 135428135
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097651) is 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is CC(C)C.Cc1nc2cc(C(F)(F)F)c(/C=N/S)cc2c(=O)[nH]1.
What is the InChIKey of 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is JIDJHFBDJKRUBW-HDNKIUSMSA-N. The full InChI is InChI=1S/C11H8F3N3OS.C4H10/c1-5-16-9-3-8(11(12,13)14)6(4-15-19)2-7(9)10(18)17-5;1-4(2)3/h2-4,19H,1H3,(H,16,17,18);4H,1-3H3/b15-4+;.
What are the key properties of 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 345.39 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).