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

C14H16BrFN4S — CID 111977505

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN4S/c1-9-6-18-13(21-9)8-20-14(17-2)19-7-10-3-4-11(15)5-12(10)16/h3-6H,7-8H2,1-2H3,(H2,17,19,20)
InChIKeyGGWCUAOPSMLKDD-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.22
Rot. Bonds4

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

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111977505) has the molecular formula C14H16BrFN4S and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111977505
Molecular FormulaC14H16BrFN4S
Molecular Weight371.28 g/mol
Exact Mass370.03
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN4S/c1-9-6-18-13(21-9)8-20-14(17-2)19-7-10-3-4-11(15)5-12(10)16/h3-6H,7-8H2,1-2H3,(H2,17,19,20)
InChIKeyGGWCUAOPSMLKDD-UHFFFAOYSA-N
XLogP3.22
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.22
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'}

Analyze 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517081
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524887
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111517939
1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
CID 111547191
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523351
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[(5-bromo-2-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531611
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111977505) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCc1ncc(C)s1)NCc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is GGWCUAOPSMLKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4S/c1-9-6-18-13(21-9)8-20-14(17-2)19-7-10-3-4-11(15)5-12(10)16/h3-6H,7-8H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 371.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111977505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).