1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C14H16F2N4S — CID 111903389

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCc1scnc1C
InChIInChI=1S/C14H16F2N4S/c1-9-13(21-8-20-9)7-19-14(17-2)18-6-10-5-11(15)3-4-12(10)16/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyRYRJBRDKFUPTAM-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.59
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111903389) has the molecular formula C14H16F2N4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111903389
Molecular FormulaC14H16F2N4S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCc1scnc1C
InChIInChI=1S/C14H16F2N4S/c1-9-13(21-8-20-9)7-19-14(17-2)18-6-10-5-11(15)3-4-12(10)16/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyRYRJBRDKFUPTAM-UHFFFAOYSA-N
XLogP2.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 55237246
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111395008
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111902671
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111901821
1-(5-fluoro-2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 113356209

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111903389) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is C/N=C(/NCc1cc(F)ccc1F)NCc1scnc1C.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is RYRJBRDKFUPTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4S/c1-9-13(21-8-20-9)7-19-14(17-2)18-6-10-5-11(15)3-4-12(10)16/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 310.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111903389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).