2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C17H26IN3S — CID 111857001

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C17H25N3S.HI/c1-3-12-21-13-11-19-16(18-2)20-14-17(9-10-17)15-7-5-4-6-8-15;/h3-8H,1,9-14H2,2H3,(H2,18,19,20);1H
InChIKeyJOTVRODOSLXAHO-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.42
Rot. Bonds8

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111857001) has the molecular formula C17H26IN3S and a molecular weight of 431.39 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111857001
Molecular FormulaC17H26IN3S
Molecular Weight431.39 g/mol
Exact Mass431.09
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C17H25N3S.HI/c1-3-12-21-13-11-19-16(18-2)20-14-17(9-10-17)15-7-5-4-6-8-15;/h3-8H,1,9-14H2,2H3,(H2,18,19,20);1H
InChIKeyJOTVRODOSLXAHO-UHFFFAOYSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111639544
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111346107
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856153
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111948705
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111857001) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\C)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is JOTVRODOSLXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S.HI/c1-3-12-21-13-11-19-16(18-2)20-14-17(9-10-17)15-7-5-4-6-8-15;/h3-8H,1,9-14H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 431.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111857001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).