2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine

C12H13F2NO2S — CID 62871583

IUPAC2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NC3CCCSC3)cc2O1
InChIInChI=1S/C12H13F2NO2S/c13-12(14)16-10-4-3-8(6-11(10)17-12)15-9-2-1-5-18-7-9/h3-4,6,9,15H,1-2,5,7H2
InChIKeyNBXFBZLGEMAFAR-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.32
Rot. Bonds2

About 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine (PubChem CID 62871583) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
PubChem CID62871583
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NC3CCCSC3)cc2O1
InChIInChI=1S/C12H13F2NO2S/c13-12(14)16-10-4-3-8(6-11(10)17-12)15-9-2-1-5-18-7-9/h3-4,6,9,15H,1-2,5,7H2
InChIKeyNBXFBZLGEMAFAR-UHFFFAOYSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-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

2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine
CID 65080837
N-(3,5-difluorophenyl)thian-3-amine
CID 62871053
6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 62871056
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
CID 97358764
trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
CID 102732980
N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773
2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43109383
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445
4-(thian-3-ylamino)phenol
CID 62873090
4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
CID 62873258
2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine (CID 62871583) is 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NC3CCCSC3)cc2O1.
What is the InChIKey of 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine?
The InChIKey is NBXFBZLGEMAFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-12(14)16-10-4-3-8(6-11(10)17-12)15-9-2-1-5-18-7-9/h3-4,6,9,15H,1-2,5,7H2.
What are the key properties of 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine has a molecular weight of 273.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62871583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).