1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine

C10H23N3OS — CID 106311082

IUPAC1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCSCCCO
InChIInChI=1S/C10H23N3OS/c1-10(2,3)13-9(11)12-5-8-15-7-4-6-14/h14H,4-8H2,1-3H3,(H3,11,12,13)
InChIKeyYPYSIJSAXZCQKY-UHFFFAOYSA-N
MW233.38 g/mol
LogP0.80
Rot. Bonds6

About 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine

1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine (PubChem CID 106311082) has the molecular formula C10H23N3OS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine
PubChem CID106311082
Molecular FormulaC10H23N3OS
Molecular Weight233.38 g/mol
Exact Mass233.16
IUPAC Name1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCSCCCO
InChIInChI=1S/C10H23N3OS/c1-10(2,3)13-9(11)12-5-8-15-7-4-6-14/h14H,4-8H2,1-3H3,(H3,11,12,13)
InChIKeyYPYSIJSAXZCQKY-UHFFFAOYSA-N
XLogP0.80
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide
CID 111105232
1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine
CID 118327771
1-tert-butyl-2-[3-(dimethylamino)propyl]guanidine;hydroiodide
CID 110912093
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
CID 111084886
1-tert-butyl-2-(2-methylsulfonylethyl)guanidine
CID 62362821
1-tert-butyl-2-(3-cyclohexylpropyl)guanidine
CID 111062806
1-tert-butyl-2-(2-cyclopentylethyl)guanidine
CID 62363522
1-tert-butyl-2-[2-(diethylamino)ethyl]guanidine;hydroiodide
CID 110911999
1-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057518
1-tert-butyl-2-[2-(pyridin-2-yldisulfanyl)ethyl]guanidine
CID 158202412
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine (CID 106311082) is 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCSCCCO.
What is the InChIKey of 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine?
The InChIKey is YPYSIJSAXZCQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3OS/c1-10(2,3)13-9(11)12-5-8-15-7-4-6-14/h14H,4-8H2,1-3H3,(H3,11,12,13).
What are the key properties of 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine?
1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine has a molecular weight of 233.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 106311082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).