N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide

C17H22F3N3OS — CID 25234850

IUPACN,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
SMILESCCCN(CCC)/C(C)=N/C1=Nc2ccc(OC(F)(F)F)cc2CS1
InChIInChI=1S/C17H22F3N3OS/c1-4-8-23(9-5-2)12(3)21-16-22-15-7-6-14(24-17(18,19)20)10-13(15)11-25-16/h6-7,10H,4-5,8-9,11H2,1-3H3/b21-12+
InChIKeyLMXFQBJXYLEKJG-CIAFOILYSA-N
MW373.44 g/mol
LogP5.36
Rot. Bonds5

About N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide

N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide (PubChem CID 25234850) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide.

Molecular Properties

Compound NameN,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
PubChem CID25234850
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC NameN,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
SMILESCCCN(CCC)/C(C)=N/C1=Nc2ccc(OC(F)(F)F)cc2CS1
InChIInChI=1S/C17H22F3N3OS/c1-4-8-23(9-5-2)12(3)21-16-22-15-7-6-14(24-17(18,19)20)10-13(15)11-25-16/h6-7,10H,4-5,8-9,11H2,1-3H3/b21-12+
InChIKeyLMXFQBJXYLEKJG-CIAFOILYSA-N
XLogP5.36
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-4-trifluoromethoxy-phenylimino]-2-thia-4-aza-spiro[5.5]undecane-4-carbodithioic acid methyl ester
CID 23656391
Diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium
CID 23828108
N,N-diethyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
CID 25234809
2-Amino-6-trifluoromethoxy-4H-3,1-benzothiazine
CID 68485825
4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139232310
N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
CID 2485670
3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 4618198
5-ethyl-N-[4-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 15679924
6-fluoro-N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 17867368
N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 18511671
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
CID 19369459
N-[1-[4-(2,3-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 53661185

Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
The IUPAC name of N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide (CID 25234850) is N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide.
What is the SMILES notation for N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
The canonical SMILES for N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide is CCCN(CCC)/C(C)=N/C1=Nc2ccc(OC(F)(F)F)cc2CS1.
What is the InChIKey of N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
The InChIKey is LMXFQBJXYLEKJG-CIAFOILYSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c1-4-8-23(9-5-2)12(3)21-16-22-15-7-6-14(24-17(18,19)20)10-13(15)11-25-16/h6-7,10H,4-5,8-9,11H2,1-3H3/b21-12+.
What are the key properties of N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide?
N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide has a molecular weight of 373.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide is sourced from PubChem (CID 25234850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).