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

C12H21F2N3S — CID 140917731

IUPAC3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC/N=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)
InChIKeyNSJNCZWZWAYKQB-UHFFFAOYSA-N
MW277.38 g/mol
LogP1.84
Rot. Bonds4

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

3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine (PubChem CID 140917731) has the molecular formula C12H21F2N3S and a molecular weight of 277.38 g/mol. Its IUPAC name is 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine
PubChem CID140917731
Molecular FormulaC12H21F2N3S
Molecular Weight277.38 g/mol
Exact Mass277.14
IUPAC Name3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC/N=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)
InChIKeyNSJNCZWZWAYKQB-UHFFFAOYSA-N
XLogP1.84
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)amino]-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)azaniumyl]propyl-dimethylazanium
CID 140917730
N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 140417903
(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 166754611
4-ethyl-N-(2-methylsulfanylcyclohexyl)-1,3-thiazolidin-2-imine
CID 136778358

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)amino]-N,N-dimethylpropan-1-amine?
The IUPAC name of 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) is 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine is CN(C)CCC/N=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)amino]-N,N-dimethylpropan-1-amine?
The InChIKey is NSJNCZWZWAYKQB-UHFFFAOYSA-N. 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).
What are the key properties of 3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine?
3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine has a molecular weight of 277.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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)amino]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 140917731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).