1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide

C15H24IN3S — CID 110989052

IUPAC1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCSc1ccc(C)cc1)NC1CC1.I
InChIInChI=1S/C15H23N3S.HI/c1-3-16-15(18-13-6-7-13)17-10-11-19-14-8-4-12(2)5-9-14;/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyQVWRUNZTHDXHTH-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.42
Rot. Bonds6

About 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide

1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide (PubChem CID 110989052) has the molecular formula C15H24IN3S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
PubChem CID110989052
Molecular FormulaC15H24IN3S
Molecular Weight405.35 g/mol
Exact Mass405.07
IUPAC Name1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCSc1ccc(C)cc1)NC1CC1.I
InChIInChI=1S/C15H23N3S.HI/c1-3-16-15(18-13-6-7-13)17-10-11-19-14-8-4-12(2)5-9-14;/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyQVWRUNZTHDXHTH-UHFFFAOYSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
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'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylethyl)guanidine
CID 110989049
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329174
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343534
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine
CID 111343535
1-cyclopropyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110989416
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110992038
1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979005
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide (CID 110989052) is 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide is CCN/C(=N\CCSc1ccc(C)cc1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The InChIKey is QVWRUNZTHDXHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S.HI/c1-3-16-15(18-13-6-7-13)17-10-11-19-14-8-4-12(2)5-9-14;/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110989052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).