4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

C13H19FN2S — CID 43272120

IUPAC4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C13H19FN2S/c1-9(2)7-16(3)8-11-6-10(13(15)17)4-5-12(11)14/h4-6,9H,7-8H2,1-3H3,(H2,15,17)
InChIKeyHYNWIIAHAWIYMX-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.55
Rot. Bonds5

About 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 43272120) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID43272120
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C13H19FN2S/c1-9(2)7-16(3)8-11-6-10(13(15)17)4-5-12(11)14/h4-6,9H,7-8H2,1-3H3,(H2,15,17)
InChIKeyHYNWIIAHAWIYMX-UHFFFAOYSA-N
XLogP2.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 112659823
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61422643
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
CID 79477781
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
4-fluoro-3-[[methyl(2-methylbutyl)amino]methyl]benzohydrazide
CID 107458416
4-fluoro-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzamide
CID 62015149

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (CID 43272120) is 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is CC(C)CN(C)Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is HYNWIIAHAWIYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-9(2)7-16(3)8-11-6-10(13(15)17)4-5-12(11)14/h4-6,9H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43272120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).