5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide

C13H13FN2OS — CID 63673360

IUPAC5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccco1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H13FN2OS/c1-16(8-10-3-2-6-17-10)12-5-4-9(14)7-11(12)13(15)18/h2-7H,8H2,1H3,(H2,15,18)
InChIKeyUKBYELKCVSFKDP-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.69
Rot. Bonds4

About 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide

5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide (PubChem CID 63673360) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide
PubChem CID63673360
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccco1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H13FN2OS/c1-16(8-10-3-2-6-17-10)12-5-4-9(14)7-11(12)13(15)18/h2-7H,8H2,1H3,(H2,15,18)
InChIKeyUKBYELKCVSFKDP-UHFFFAOYSA-N
XLogP2.69
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.69
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

2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
CID 63673700
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
CID 114891439
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526553
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838
3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile
CID 43657349
2-[ethyl(furan-2-ylmethyl)amino]-4-methylbenzenecarbothioamide
CID 62302429
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735399
2-(2-carbamothioylphenoxy)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43527060

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide (CID 63673360) is 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide is CN(Cc1ccco1)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide?
The InChIKey is UKBYELKCVSFKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-16(8-10-3-2-6-17-10)12-5-4-9(14)7-11(12)13(15)18/h2-7H,8H2,1H3,(H2,15,18).
What are the key properties of 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide?
5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide has a molecular weight of 264.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63673360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).