3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide

C13H12F2N2OS — CID 81286641

IUPAC3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccoc1)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H12F2N2OS/c1-17(6-8-2-3-18-7-8)12-10(14)4-9(13(16)19)5-11(12)15/h2-5,7H,6H2,1H3,(H2,16,19)
InChIKeyBDKYNBDNYZZNKX-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.83
Rot. Bonds4

About 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide

3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide (PubChem CID 81286641) has the molecular formula C13H12F2N2OS and a molecular weight of 282.31 g/mol. Its IUPAC name is 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
PubChem CID81286641
Molecular FormulaC13H12F2N2OS
Molecular Weight282.31 g/mol
Exact Mass282.06
IUPAC Name3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccoc1)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H12F2N2OS/c1-17(6-8-2-3-18-7-8)12-10(14)4-9(13(16)19)5-11(12)15/h2-5,7H,6H2,1H3,(H2,16,19)
InChIKeyBDKYNBDNYZZNKX-UHFFFAOYSA-N
XLogP2.83
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61422643
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63092480
4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81276396
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63289008
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
[2-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 114011948
2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61422717
2-fluoro-N-(furan-3-ylmethyl)-N-methyl-4-(methylaminomethyl)aniline
CID 61422400
2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
CID 115485376
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286576

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide (CID 81286641) is 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide is CN(Cc1ccoc1)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
The InChIKey is BDKYNBDNYZZNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-17(6-8-2-3-18-7-8)12-10(14)4-9(13(16)19)5-11(12)15/h2-5,7H,6H2,1H3,(H2,16,19).
What are the key properties of 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide has a molecular weight of 282.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 81286641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).