1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine

C14H22FN3S — CID 86778815

IUPAC1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccc(F)cc1CSC)NCC
InChIInChI=1S/C14H22FN3S/c1-4-16-14(17-5-2)18-9-11-6-7-13(15)8-12(11)10-19-3/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyTZWFACBGUGXZID-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.76
Rot. Bonds6

About 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine

1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine (PubChem CID 86778815) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine
PubChem CID86778815
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccc(F)cc1CSC)NCC
InChIInChI=1S/C14H22FN3S/c1-4-16-14(17-5-2)18-9-11-6-7-13(15)8-12(11)10-19-3/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyTZWFACBGUGXZID-UHFFFAOYSA-N
XLogP2.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
2-Thiazoline, 2-((o-methylbenzyl)amino)-
CID 3055293
Pseudourea, 2-benzyl-1-methyl-3-(2-methylbenzyl)-2-thio-, hydrochloride
CID 203823
propyl N-benzyl-N'-methylcarbamimidothioate
CID 44390483
1-Cyano-3-[2-[(3,4-difluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168272213
1-Cyano-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168275345
1-Cyano-3-[2-[2-(3-fluorophenyl)ethylsulfanyl]ethyl]-2-methylguanidine
CID 168276527
1-Cyano-3-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168280479
1-Cyano-3-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 168287024
2-[(4-Fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 62363937
1-Ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 64694689
1-[(2-Ethylphenyl)methyl]-2,3-dimethylguanidine
CID 111456485

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine (CID 86778815) is 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine is CCNC(=NCc1ccc(F)cc1CSC)NCC.
What is the InChIKey of 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine?
The InChIKey is TZWFACBGUGXZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-4-16-14(17-5-2)18-9-11-6-7-13(15)8-12(11)10-19-3/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine?
1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine has a molecular weight of 283.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 86778815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).