3,6-difluoro-N,2-dimethylbenzenecarbothioamide

C9H9F2NS — CID 163623914

IUPAC3,6-difluoro-N,2-dimethylbenzenecarbothioamide
SMILESCNC(=S)c1c(F)ccc(F)c1C
InChIInChI=1S/C9H9F2NS/c1-5-6(10)3-4-7(11)8(5)9(13)12-2/h3-4H,1-2H3,(H,12,13)
InChIKeyHQMCJWUJPHUWMT-UHFFFAOYSA-N
MW201.24 g/mol
LogP2.17
Rot. Bonds1

About 3,6-difluoro-N,2-dimethylbenzenecarbothioamide

3,6-difluoro-N,2-dimethylbenzenecarbothioamide (PubChem CID 163623914) has the molecular formula C9H9F2NS and a molecular weight of 201.24 g/mol. Its IUPAC name is 3,6-difluoro-N,2-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name3,6-difluoro-N,2-dimethylbenzenecarbothioamide
PubChem CID163623914
Molecular FormulaC9H9F2NS
Molecular Weight201.24 g/mol
Exact Mass201.04
IUPAC Name3,6-difluoro-N,2-dimethylbenzenecarbothioamide
SMILESCNC(=S)c1c(F)ccc(F)c1C
InChIInChI=1S/C9H9F2NS/c1-5-6(10)3-4-7(11)8(5)9(13)12-2/h3-4H,1-2H3,(H,12,13)
InChIKeyHQMCJWUJPHUWMT-UHFFFAOYSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N,3-dimethylbenzenecarbothioamide
CID 116827662
1,4-difluoro-2-methyl-3-prop-1-en-2-ylbenzene
CID 166532604
2-fluoro-N-methylbenzenecarbothioamide
CID 83390122
2,4-difluoro-N,3-dimethylaniline
CID 134441747
1-(3-fluoro-6-hydroxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84667468
3,6-difluoro-2-methylphenol
CID 66721696
4-fluoro-N,2,3-trimethylaniline
CID 155403467
3-[(Z)-but-2-en-2-yl]-1-fluoro-2,4-dimethylbenzene
CID 170757404
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912
3-fluoro-6-iodo-2-methylbenzoic acid
CID 71149386
methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
CID 169359380
1-(2,5-difluorophenyl)-3-methylthiourea
CID 8668955

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-N,2-dimethylbenzenecarbothioamide?
The IUPAC name of 3,6-difluoro-N,2-dimethylbenzenecarbothioamide (CID 163623914) is 3,6-difluoro-N,2-dimethylbenzenecarbothioamide.
What is the SMILES notation for 3,6-difluoro-N,2-dimethylbenzenecarbothioamide?
The canonical SMILES for 3,6-difluoro-N,2-dimethylbenzenecarbothioamide is CNC(=S)c1c(F)ccc(F)c1C.
What is the InChIKey of 3,6-difluoro-N,2-dimethylbenzenecarbothioamide?
The InChIKey is HQMCJWUJPHUWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NS/c1-5-6(10)3-4-7(11)8(5)9(13)12-2/h3-4H,1-2H3,(H,12,13).
What are the key properties of 3,6-difluoro-N,2-dimethylbenzenecarbothioamide?
3,6-difluoro-N,2-dimethylbenzenecarbothioamide has a molecular weight of 201.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-N,2-dimethylbenzenecarbothioamide is sourced from PubChem (CID 163623914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).