2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide

C13H19FN2S — CID 79513049

IUPAC2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
SMILESCCC(C)CN(C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2S/c1-4-9(2)8-16(3)11-7-5-6-10(14)12(11)13(15)17/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyNBJKZHIPARAWJL-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.94
Rot. Bonds5

About 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide

2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide (PubChem CID 79513049) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
PubChem CID79513049
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
SMILESCCC(C)CN(C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2S/c1-4-9(2)8-16(3)11-7-5-6-10(14)12(11)13(15)17/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyNBJKZHIPARAWJL-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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

2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
2-(aminomethyl)-3-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 79515809
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79519658
2-fluoro-6-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 79519709
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
2-[ethyl(2-methylbutyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519700
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
CID 79512883
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide (CID 79513049) is 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide is CCC(C)CN(C)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is NBJKZHIPARAWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-4-9(2)8-16(3)11-7-5-6-10(14)12(11)13(15)17/h5-7,9H,4,8H2,1-3H3,(H2,15,17).
What are the key properties of 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide?
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79513049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).