2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane

C18H18F2N2S — CID 158833307

IUPAC2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane
SMILESC=S(CC(F)F)c1ccc(C)c(N2C=Nc3ccccc3C2)c1
InChIInChI=1S/C18H18F2N2S/c1-13-7-8-15(23(2)11-18(19)20)9-17(13)22-10-14-5-3-4-6-16(14)21-12-22/h3-9,12,18H,2,10-11H2,1H3
InChIKeyFOWKNBCRZMFHDM-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.00
Rot. Bonds4

About 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane

2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane (PubChem CID 158833307) has the molecular formula C18H18F2N2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane.

Molecular Properties

Compound Name2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane
PubChem CID158833307
Molecular FormulaC18H18F2N2S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane
SMILESC=S(CC(F)F)c1ccc(C)c(N2C=Nc3ccccc3C2)c1
InChIInChI=1S/C18H18F2N2S/c1-13-7-8-15(23(2)11-18(19)20)9-17(13)22-10-14-5-3-4-6-16(14)21-12-22/h3-9,12,18H,2,10-11H2,1H3
InChIKeyFOWKNBCRZMFHDM-UHFFFAOYSA-N
XLogP5.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(4H-quinazolin-3-yl)pyrrole-2,5-diol
CID 90891190
3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline
CID 141400283
3-[(2,4,6-trimethylphenyl)methyl]-4H-quinazoline
CID 102203198
3-(3-fluoro-4-pyridinyl)-4H-quinazoline
CID 175719929
3-(2-methylprop-2-enyl)-4H-quinazoline
CID 11629718
3-(3-fluoro-4-methoxyphenyl)-4H-quinazoline
CID 91164821
3-[[4-(difluoromethoxy)phenyl]methyl]-4H-quinazoline
CID 174835611
2-methyl-3-(2-methylphenyl)-4H-quinazoline
CID 174924725
3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol
CID 90893073
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 51113786
3-(pyrrolidin-3-ylmethyl)-4H-quinazoline
CID 71650885
3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene
CID 619890

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane?
The IUPAC name of 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane (CID 158833307) is 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane.
What is the SMILES notation for 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane?
The canonical SMILES for 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane is C=S(CC(F)F)c1ccc(C)c(N2C=Nc3ccccc3C2)c1.
What is the InChIKey of 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane?
The InChIKey is FOWKNBCRZMFHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2S/c1-13-7-8-15(23(2)11-18(19)20)9-17(13)22-10-14-5-3-4-6-16(14)21-12-22/h3-9,12,18H,2,10-11H2,1H3.
What are the key properties of 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane?
2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane has a molecular weight of 332.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl-methylidene-[4-methyl-3-(4H-quinazolin-3-yl)phenyl]-λ4-sulfane is sourced from PubChem (CID 158833307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).