2-hexyl-1-(2-methylsulfanylethyl)guanidine

C10H23N3S — CID 111030352

IUPAC2-hexyl-1-(2-methylsulfanylethyl)guanidine
SMILESCCCCCC/N=C(\N)NCCSC
InChIInChI=1S/C10H23N3S/c1-3-4-5-6-7-12-10(11)13-8-9-14-2/h3-9H2,1-2H3,(H3,11,12,13)
InChIKeyBVMYZXLHJDNBOO-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.83
Rot. Bonds8

About 2-hexyl-1-(2-methylsulfanylethyl)guanidine

2-hexyl-1-(2-methylsulfanylethyl)guanidine (PubChem CID 111030352) has the molecular formula C10H23N3S and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-hexyl-1-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-hexyl-1-(2-methylsulfanylethyl)guanidine
PubChem CID111030352
Molecular FormulaC10H23N3S
Molecular Weight217.38 g/mol
Exact Mass217.16
IUPAC Name2-hexyl-1-(2-methylsulfanylethyl)guanidine
SMILESCCCCCC/N=C(\N)NCCSC
InChIInChI=1S/C10H23N3S/c1-3-4-5-6-7-12-10(11)13-8-9-14-2/h3-9H2,1-2H3,(H3,11,12,13)
InChIKeyBVMYZXLHJDNBOO-UHFFFAOYSA-N
XLogP1.83
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.83
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'}

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Related Compounds

1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
1-ethyl-2-nonylguanidine
CID 111034740
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032724

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-hexyl-1-(2-methylsulfanylethyl)guanidine (CID 111030352) is 2-hexyl-1-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-hexyl-1-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-hexyl-1-(2-methylsulfanylethyl)guanidine is CCCCCC/N=C(\N)NCCSC.
What is the InChIKey of 2-hexyl-1-(2-methylsulfanylethyl)guanidine?
The InChIKey is BVMYZXLHJDNBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3S/c1-3-4-5-6-7-12-10(11)13-8-9-14-2/h3-9H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-hexyl-1-(2-methylsulfanylethyl)guanidine?
2-hexyl-1-(2-methylsulfanylethyl)guanidine has a molecular weight of 217.38 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111030352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).