2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide

C14H17FN4S — CID 107115558

IUPAC2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1F)Cc1nccn1C
InChIInChI=1S/C14H17FN4S/c1-18(9-12-17-6-7-19(12)2)8-10-4-3-5-11(13(10)15)14(16)20/h3-7H,8-9H2,1-2H3,(H2,16,20)
InChIKeyNRSPJCIZVUZRKX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.83
Rot. Bonds5

About 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide

2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 107115558) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID107115558
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1F)Cc1nccn1C
InChIInChI=1S/C14H17FN4S/c1-18(9-12-17-6-7-19(12)2)8-10-4-3-5-11(13(10)15)14(16)20/h3-7H,8-9H2,1-2H3,(H2,16,20)
InChIKeyNRSPJCIZVUZRKX-UHFFFAOYSA-N
XLogP1.83
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
[2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methanamine
CID 55148826
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
CID 107115327
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666237
2-chloro-6-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 112616300
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
5-fluoro-N'-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarboximidamide
CID 76994264
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide (CID 107115558) is 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1F)Cc1nccn1C.
What is the InChIKey of 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is NRSPJCIZVUZRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-18(9-12-17-6-7-19(12)2)8-10-4-3-5-11(13(10)15)14(16)20/h3-7H,8-9H2,1-2H3,(H2,16,20).
What are the key properties of 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).