1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H27ClFIN4OS — CID 111774591

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C21H26ClFN4OS.HI/c1-24-21(26-17-12-14(17)20-15(22)4-2-5-16(20)23)25-13-18(19-6-3-11-29-19)27-7-9-28-10-8-27;/h2-6,11,14,17-18H,7-10,12-13H2,1H3,(H2,24,25,26);1H
InChIKeySILNLTXPFYKTRH-UHFFFAOYSA-N
MW564.90 g/mol
LogP4.25
Rot. Bonds6

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111774591) has the molecular formula C21H27ClFIN4OS and a molecular weight of 564.90 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111774591
Molecular FormulaC21H27ClFIN4OS
Molecular Weight564.90 g/mol
Exact Mass564.06
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C21H26ClFN4OS.HI/c1-24-21(26-17-12-14(17)20-15(22)4-2-5-16(20)23)25-13-18(19-6-3-11-29-19)27-7-9-28-10-8-27;/h2-6,11,14,17-18H,7-10,12-13H2,1H3,(H2,24,25,26);1H
InChIKeySILNLTXPFYKTRH-UHFFFAOYSA-N
XLogP4.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-phenylcyclopropyl)guanidine
CID 111284929
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012696
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110991592
1-cyclobutyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119146331
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
2-methyl-1-(4-methylcyclohexyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111256314
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111771894
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317859
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111774591) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCOCC1)NC1CC1c1c(F)cccc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is SILNLTXPFYKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4OS.HI/c1-24-21(26-17-12-14(17)20-15(22)4-2-5-16(20)23)25-13-18(19-6-3-11-29-19)27-7-9-28-10-8-27;/h2-6,11,14,17-18H,7-10,12-13H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 564.90 g/mol, XLogP of 4.25, 6 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)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111774591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).