4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide

C14H15FN2OS — CID 61422643

IUPAC4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccoc1)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C14H15FN2OS/c1-17(7-10-4-5-18-9-10)8-12-6-11(14(16)19)2-3-13(12)15/h2-6,9H,7-8H2,1H3,(H2,16,19)
InChIKeyFQFOGSQPMJWSSU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.68
Rot. Bonds5

About 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide

4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 61422643) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID61422643
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccoc1)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C14H15FN2OS/c1-17(7-10-4-5-18-9-10)8-12-6-11(14(16)19)2-3-13(12)15/h2-6,9H,7-8H2,1H3,(H2,16,19)
InChIKeyFQFOGSQPMJWSSU-UHFFFAOYSA-N
XLogP2.68
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.68
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

3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 81286641
[2-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 114011948
2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61422594
4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43272120
[3-fluoro-4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 61421488
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 112659823
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63289008
4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63092480
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide (CID 61422643) is 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccoc1)Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is FQFOGSQPMJWSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-17(7-10-4-5-18-9-10)8-12-6-11(14(16)19)2-3-13(12)15/h2-6,9H,7-8H2,1H3,(H2,16,19).
What are the key properties of 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 278.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61422643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).