1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide

C16H26IN3OS — CID 110030978

IUPAC1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
SMILESCOc1ccccc1SCC(C)C/N=C(\N)N(C)C1CC1.I
InChIInChI=1S/C16H25N3OS.HI/c1-12(10-18-16(17)19(2)13-8-9-13)11-21-15-7-5-4-6-14(15)20-3;/h4-7,12-13H,8-11H2,1-3H3,(H2,17,18);1H
InChIKeyHJSIGDJSRPRDIF-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.45
Rot. Bonds7

About 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide (PubChem CID 110030978) has the molecular formula C16H26IN3OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
PubChem CID110030978
Molecular FormulaC16H26IN3OS
Molecular Weight435.38 g/mol
Exact Mass435.08
IUPAC Name1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
SMILESCOc1ccccc1SCC(C)C/N=C(\N)N(C)C1CC1.I
InChIInChI=1S/C16H25N3OS.HI/c1-12(10-18-16(17)19(2)13-8-9-13)11-21-15-7-5-4-6-14(15)20-3;/h4-7,12-13H,8-11H2,1-3H3,(H2,17,18);1H
InChIKeyHJSIGDJSRPRDIF-UHFFFAOYSA-N
XLogP3.45
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.45
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

N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111101726
1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
CID 111101742
1-cyclopropyl-2-(3,3-diphenylpropyl)-1-methylguanidine;hydroiodide
CID 110029419
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
CID 111101733
1-cyclopropyl-2-[2-(2-fluorophenoxy)butyl]-1-methylguanidine;hydroiodide
CID 110031022
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111190208
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
1-cyclopropyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 110030946
2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine
CID 110031027
1-cyclopropyl-1-methyl-2-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 110030405
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110029655

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide (CID 110030978) is 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide is COc1ccccc1SCC(C)C/N=C(\N)N(C)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide?
The InChIKey is HJSIGDJSRPRDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.HI/c1-12(10-18-16(17)19(2)13-8-9-13)11-21-15-7-5-4-6-14(15)20-3;/h4-7,12-13H,8-11H2,1-3H3,(H2,17,18);1H.
What are the key properties of 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide has a molecular weight of 435.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110030978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).