1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C18H29ClFIN4OS — CID 111344820

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1.I
InChIInChI=1S/C18H28ClFN4OS.HI/c1-13-12-24(8-9-25-13)16(17-14(19)5-4-6-15(17)20)11-23-18(21-2)22-7-10-26-3;/h4-6,13,16H,7-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyFTBYMTFTYHJFKX-UHFFFAOYSA-N
MW530.88 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344820) has the molecular formula C18H29ClFIN4OS and a molecular weight of 530.88 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344820
Molecular FormulaC18H29ClFIN4OS
Molecular Weight530.88 g/mol
Exact Mass530.08
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1.I
InChIInChI=1S/C18H28ClFN4OS.HI/c1-13-12-24(8-9-25-13)16(17-14(19)5-4-6-15(17)20)11-23-18(21-2)22-7-10-26-3;/h4-6,13,16H,7-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyFTBYMTFTYHJFKX-UHFFFAOYSA-N
XLogP3.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472252
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236029
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(methylamino)butanamide
CID 119849366
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968088

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344820) is 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1.I.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is FTBYMTFTYHJFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFN4OS.HI/c1-13-12-24(8-9-25-13)16(17-14(19)5-4-6-15(17)20)11-23-18(21-2)22-7-10-26-3;/h4-6,13,16H,7-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 530.88 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).