methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate

C11H15FN2S — CID 58056075

IUPACmethyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\C(C)c1cc(C)ccc1F
InChIInChI=1S/C11H15FN2S/c1-7-4-5-10(12)9(6-7)8(2)14-11(13)15-3/h4-6,8H,1-3H3,(H2,13,14)
InChIKeyGMFHCTQMRKZEON-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds2

About methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate

methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate (PubChem CID 58056075) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate
PubChem CID58056075
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Namemethyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\C(C)c1cc(C)ccc1F
InChIInChI=1S/C11H15FN2S/c1-7-4-5-10(12)9(6-7)8(2)14-11(13)15-3/h4-6,8H,1-3H3,(H2,13,14)
InChIKeyGMFHCTQMRKZEON-UHFFFAOYSA-N
XLogP2.87
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-Fluorobenzylguanidine
CID 2544654
CID 450549
CID 450549
(4S)-4-[5-[(dimethylamino)methyl]-2,4-difluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 137662127
Guanidine, (o-fluorobenzyl)-
CID 12805
Guanidine, (m-methylbenzyl)-
CID 56204
m-(18F)-Fluorobenzylguanidine
CID 450547
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
4-Phenyl-thiazolidin-(2E)-ylideneamine
CID 13196077
1-(3-Fluorobenzyl)guanidine
CID 14963573
4-(4-Fluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 11185215
3-Astato-fluorobenzylguanidine
CID 85088031
4-(3,4-Difluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 129874407

Frequently Asked Questions

What is the IUPAC name of methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate?
The IUPAC name of methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate (CID 58056075) is methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate is CS/C(N)=N\C(C)c1cc(C)ccc1F.
What is the InChIKey of methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate?
The InChIKey is GMFHCTQMRKZEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-7-4-5-10(12)9(6-7)8(2)14-11(13)15-3/h4-6,8H,1-3H3,(H2,13,14).
What are the key properties of methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate?
methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1-(2-fluoro-5-methylphenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 58056075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).