3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane

C11H14FN3OS — CID 170981249

IUPAC3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane
SMILESCC.Cc1cc(F)c2c(=S)n(N)c(=O)[nH]c2c1
InChIInChI=1S/C9H8FN3OS.C2H6/c1-4-2-5(10)7-6(3-4)12-9(14)13(11)8(7)15;1-2/h2-3H,11H2,1H3,(H,12,14);1-2H3
InChIKeyKIVZAOJNCQKRIP-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.25
Rot. Bonds

About 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane

3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane (PubChem CID 170981249) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane.

Molecular Properties

Compound Name3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane
PubChem CID170981249
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane
SMILESCC.Cc1cc(F)c2c(=S)n(N)c(=O)[nH]c2c1
InChIInChI=1S/C9H8FN3OS.C2H6/c1-4-2-5(10)7-6(3-4)12-9(14)13(11)8(7)15;1-2/h2-3H,11H2,1H3,(H,12,14);1-2H3
InChIKeyKIVZAOJNCQKRIP-UHFFFAOYSA-N
XLogP2.25
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one
CID 170981203
ethane;4-fluoro-6-methyl-1H-indazol-3-amine
CID 143864751
4-fluoro-6-methyl-1H-indazol-3-amine
CID 66596243
ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile
CID 170981621
3-(3,5-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491336
ethane;5-fluoro-2,6-dimethylisoindole-1,3-dione
CID 169161651
7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile
CID 170981622
2,2,2-trifluoro-1-(4-fluoro-6-methyl-1H-indol-3-yl)ethanone
CID 118654571
5-fluoro-3-(3-methylphenyl)-1H-quinazoline-2,4-dione
CID 4093447
2-(difluoromethyl)-5,7-dimethyl-1H-quinolin-4-one
CID 62892262
1,8-difluoro-3-methylnaphthalene
CID 138605074
3,6-dimethyl-1H-imidazo[4,5-b]pyridin-2-one
CID 14929592

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane?
The IUPAC name of 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane (CID 170981249) is 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane.
What is the SMILES notation for 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane?
The canonical SMILES for 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane is CC.Cc1cc(F)c2c(=S)n(N)c(=O)[nH]c2c1.
What is the InChIKey of 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane?
The InChIKey is KIVZAOJNCQKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS.C2H6/c1-4-2-5(10)7-6(3-4)12-9(14)13(11)8(7)15;1-2/h2-3H,11H2,1H3,(H,12,14);1-2H3.
What are the key properties of 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane?
3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane has a molecular weight of 255.32 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane is sourced from PubChem (CID 170981249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).