N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C14H15Cl2FN2S — CID 106363814

IUPACN-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESFc1c(Cl)cc(NC2=NC3CCCCC3CS2)cc1Cl
InChIInChI=1S/C14H15Cl2FN2S/c15-10-5-9(6-11(16)13(10)17)18-14-19-12-4-2-1-3-8(12)7-20-14/h5-6,8,12H,1-4,7H2,(H,18,19)
InChIKeyRDEZXIVURYJDHS-UHFFFAOYSA-N
MW333.26 g/mol
LogP5.21
Rot. Bonds1

About N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363814) has the molecular formula C14H15Cl2FN2S and a molecular weight of 333.26 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363814
Molecular FormulaC14H15Cl2FN2S
Molecular Weight333.26 g/mol
Exact Mass332.03
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESFc1c(Cl)cc(NC2=NC3CCCCC3CS2)cc1Cl
InChIInChI=1S/C14H15Cl2FN2S/c15-10-5-9(6-11(16)13(10)17)18-14-19-12-4-2-1-3-8(12)7-20-14/h5-6,8,12H,1-4,7H2,(H,18,19)
InChIKeyRDEZXIVURYJDHS-UHFFFAOYSA-N
XLogP5.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine with MolForge

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362626
N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362533
N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363400
N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178851
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670
N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362847
N-(4-chloro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363834
N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362781
N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363404
N-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362798
N-(4-fluoro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363764
N-(2,3-dihydro-1H-inden-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362713

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363814) is N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is Fc1c(Cl)cc(NC2=NC3CCCCC3CS2)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is RDEZXIVURYJDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN2S/c15-10-5-9(6-11(16)13(10)17)18-14-19-12-4-2-1-3-8(12)7-20-14/h5-6,8,12H,1-4,7H2,(H,18,19).
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 333.26 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).