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

C15H19F2IN4S — CID 111516004

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C15H18F2N4S.HI/c1-9-7-19-14(22-9)8-20-15(18-3)21-10(2)11-4-5-12(16)13(17)6-11;/h4-7,10H,8H2,1-3H3,(H2,18,20,21);1H
InChIKeyFNFAXKMQLQRADU-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.77
Rot. Bonds4

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

1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111516004) has the molecular formula C15H19F2IN4S and a molecular weight of 452.31 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111516004
Molecular FormulaC15H19F2IN4S
Molecular Weight452.31 g/mol
Exact Mass452.03
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C15H18F2N4S.HI/c1-9-7-19-14(22-9)8-20-15(18-3)21-10(2)11-4-5-12(16)13(17)6-11;/h4-7,10H,8H2,1-3H3,(H2,18,20,21);1H
InChIKeyFNFAXKMQLQRADU-UHFFFAOYSA-N
XLogP3.77
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518641
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111518048
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111492534
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517471
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524887
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111324208
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324307
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111977505
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515992
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111516004) is 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NC(C)c1ccc(F)c(F)c1.I.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FNFAXKMQLQRADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4S.HI/c1-9-7-19-14(22-9)8-20-15(18-3)21-10(2)11-4-5-12(16)13(17)6-11;/h4-7,10H,8H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 452.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111516004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).