1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C18H26IN5S — CID 111557053

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C18H25N5S.HI/c1-19-17(21-10-5-12-23-13-11-20-15-23)22-14-18(8-9-18)24-16-6-3-2-4-7-16;/h2-4,6-7,11,13,15H,5,8-10,12,14H2,1H3,(H2,19,21,22);1H
InChIKeyUHWKKAKPWYJIKB-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.38
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557053) has the molecular formula C18H26IN5S and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557053
Molecular FormulaC18H26IN5S
Molecular Weight471.41 g/mol
Exact Mass471.10
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C18H25N5S.HI/c1-19-17(21-10-5-12-23-13-11-20-15-23)22-14-18(8-9-18)24-16-6-3-2-4-7-16;/h2-4,6-7,11,13,15H,5,8-10,12,14H2,1H3,(H2,19,21,22);1H
InChIKeyUHWKKAKPWYJIKB-UHFFFAOYSA-N
XLogP3.38
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.38
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-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111557033
1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373682
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292346
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557715
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969415
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 95261587
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557053) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is UHWKKAKPWYJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S.HI/c1-19-17(21-10-5-12-23-13-11-20-15-23)22-14-18(8-9-18)24-16-6-3-2-4-7-16;/h2-4,6-7,11,13,15H,5,8-10,12,14H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 471.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).