N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

C16H20FN3OS — CID 142379221

IUPACN,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESC#Cc1ccc(F)c(C2CC(C)SC(N)=N2)c1.CN(C)C=O
InChIInChI=1S/C13H13FN2S.C3H7NO/c1-3-9-4-5-11(14)10(7-9)12-6-8(2)17-13(15)16-12;1-4(2)3-5/h1,4-5,7-8,12H,6H2,2H3,(H2,15,16);3H,1-2H3
InChIKeyQDSMCYQIUAVBRZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.39
Rot. Bonds2

About N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 142379221) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

Compound NameN,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
PubChem CID142379221
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC NameN,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESC#Cc1ccc(F)c(C2CC(C)SC(N)=N2)c1.CN(C)C=O
InChIInChI=1S/C13H13FN2S.C3H7NO/c1-3-9-4-5-11(14)10(7-9)12-6-8(2)17-13(15)16-12;1-4(2)3-5/h1,4-5,7-8,12H,6H2,2H3,(H2,15,16);3H,1-2H3
InChIKeyQDSMCYQIUAVBRZ-UHFFFAOYSA-N
XLogP2.39
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
CID 145255465
(4S,6R)-4-(2-fluorophenyl)-6-phenyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 102385604
(4S,6R)-4-(2-fluorophenyl)-6-(4-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 11566234
acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
CID 142379222
3-(2-fluoro-5-nitrophenyl)-6-methyl-1-oxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 126633705
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide
CID 126633533
5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 142379200
6-ethynyl-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 22349552
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
CID 153328498
4-(2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-oxazin-2-amine
CID 144673057
4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 166991047

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The IUPAC name of N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 142379221) is N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine.
What is the SMILES notation for N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The canonical SMILES for N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine is C#Cc1ccc(F)c(C2CC(C)SC(N)=N2)c1.CN(C)C=O.
What is the InChIKey of N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
The InChIKey is QDSMCYQIUAVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S.C3H7NO/c1-3-9-4-5-11(14)10(7-9)12-6-8(2)17-13(15)16-12;1-4(2)3-5/h1,4-5,7-8,12H,6H2,2H3,(H2,15,16);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine?
N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 321.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 142379221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).