2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide

C13H15FN4S — CID 79519844

IUPAC2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
SMILESCN(Cc1nccn1C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H15FN4S/c1-17-7-6-16-11(17)8-18(2)10-5-3-4-9(14)12(10)13(15)19/h3-7H,8H2,1-2H3,(H2,15,19)
InChIKeyBKWXQZGIFOXZNM-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.83
Rot. Bonds4

About 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide

2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide (PubChem CID 79519844) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
PubChem CID79519844
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
SMILESCN(Cc1nccn1C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H15FN4S/c1-17-7-6-16-11(17)8-18(2)10-5-3-4-9(14)12(10)13(15)19/h3-7H,8H2,1-2H3,(H2,15,19)
InChIKeyBKWXQZGIFOXZNM-UHFFFAOYSA-N
XLogP1.83
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
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

2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 78911727
4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 63026797
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 114067825
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
(1R)-1-(2,6-difluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 97211639
(1S)-1-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]phenyl]ethanol
CID 63371947
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
1-(2,6-difluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 75369079
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
2-(2-aminopropyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63795220

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide (CID 79519844) is 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide is CN(Cc1nccn1C)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is BKWXQZGIFOXZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-17-7-6-16-11(17)8-18(2)10-5-3-4-9(14)12(10)13(15)19/h3-7H,8H2,1-2H3,(H2,15,19).
What are the key properties of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 278.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 79519844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).