3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C18H24ClIN4S — CID 109422741

IUPAC3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(Cl)c2)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23ClN4S.HI/c1-13-22-16(11-24-13)10-23(3)17(20-2)21-12-18(7-8-18)14-5-4-6-15(19)9-14;/h4-6,9,11H,7-8,10,12H2,1-3H3,(H,20,21);1H
InChIKeyCPXDKQVKHUMYLJ-UHFFFAOYSA-N
MW490.84 g/mol
LogP4.46
Rot. Bonds5

About 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422741) has the molecular formula C18H24ClIN4S and a molecular weight of 490.84 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422741
Molecular FormulaC18H24ClIN4S
Molecular Weight490.84 g/mol
Exact Mass490.05
IUPAC Name3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(Cl)c2)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23ClN4S.HI/c1-13-22-16(11-24-13)10-23(3)17(20-2)21-12-18(7-8-18)14-5-4-6-15(19)9-14;/h4-6,9,11H,7-8,10,12H2,1-3H3,(H,20,21);1H
InChIKeyCPXDKQVKHUMYLJ-UHFFFAOYSA-N
XLogP4.46
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423439
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425132
3-[[1-(2-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422738
3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421486
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420816
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421480
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
1,2-dimethyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424438
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109424773
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109454977

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422741) is 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2cccc(Cl)c2)CC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CPXDKQVKHUMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4S.HI/c1-13-22-16(11-24-13)10-23(3)17(20-2)21-12-18(7-8-18)14-5-4-6-15(19)9-14;/h4-6,9,11H,7-8,10,12H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.84 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).