3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium

C12H23F2N3S+2 — CID 140917730

IUPAC3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC/[NH+]=C1/NC2C(F)CC(F)CC2S1
InChIInChI=1S/C12H21F2N3S/c1-17(2)5-3-4-15-12-16-11-9(14)6-8(13)7-10(11)18-12/h8-11H,3-7H2,1-2H3,(H,15,16)/p+2
InChIKeyNSJNCZWZWAYKQB-UHFFFAOYSA-P
MW279.40 g/mol
LogP-1.50
Rot. Bonds4

About 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium

3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium (PubChem CID 140917730) has the molecular formula C12H23F2N3S+2 and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium
PubChem CID140917730
Molecular FormulaC12H23F2N3S+2
Molecular Weight279.40 g/mol
Exact Mass279.16
IUPAC Name3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC/[NH+]=C1/NC2C(F)CC(F)CC2S1
InChIInChI=1S/C12H21F2N3S/c1-17(2)5-3-4-15-12-16-11-9(14)6-8(13)7-10(11)18-12/h8-11H,3-7H2,1-2H3,(H,15,16)/p+2
InChIKeyNSJNCZWZWAYKQB-UHFFFAOYSA-P
XLogP-1.50
TPSA30.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine
CID 140917731

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium (CID 140917730) is 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium is C[NH+](C)CCC/[NH+]=C1/NC2C(F)CC(F)CC2S1.
What is the InChIKey of 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium?
The InChIKey is NSJNCZWZWAYKQB-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H21F2N3S/c1-17(2)5-3-4-15-12-16-11-9(14)6-8(13)7-10(11)18-12/h8-11H,3-7H2,1-2H3,(H,15,16)/p+2.
What are the key properties of 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium?
3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium has a molecular weight of 279.40 g/mol, XLogP of -1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 140917730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).