4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide

C13H19FN2S — CID 43272941

IUPAC4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCC(C)N(C)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2S/c1-4-9(2)16(3)8-11-6-5-10(13(15)17)7-12(11)14/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyDPODFBFSMFLQQI-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.69
Rot. Bonds5

About 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide

4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 43272941) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID43272941
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCC(C)N(C)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2S/c1-4-9(2)16(3)8-11-6-5-10(13(15)17)7-12(11)14/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyDPODFBFSMFLQQI-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 55011380
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
CID 79477781

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 43272941) is 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide is CCC(C)N(C)Cc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is DPODFBFSMFLQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-4-9(2)16(3)8-11-6-5-10(13(15)17)7-12(11)14/h5-7,9H,4,8H2,1-3H3,(H2,15,17).
What are the key properties of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43272941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).