1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine

C10H23N3OS — CID 106248125

IUPAC1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
SMILESCSCC(C)(O)C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C10H23N3OS/c1-9(2,3)13-8(11)12-6-10(4,14)7-15-5/h14H,6-7H2,1-5H3,(H3,11,12,13)
InChIKeyAMCSIURLDRTCAY-UHFFFAOYSA-N
MW233.38 g/mol
LogP0.80
Rot. Bonds4

About 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine

1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine (PubChem CID 106248125) has the molecular formula C10H23N3OS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
PubChem CID106248125
Molecular FormulaC10H23N3OS
Molecular Weight233.38 g/mol
Exact Mass233.16
IUPAC Name1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
SMILESCSCC(C)(O)C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C10H23N3OS/c1-9(2,3)13-8(11)12-6-10(4,14)7-15-5/h14H,6-7H2,1-5H3,(H3,11,12,13)
InChIKeyAMCSIURLDRTCAY-UHFFFAOYSA-N
XLogP0.80
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine (CID 106248125) is 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine is CSCC(C)(O)C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The InChIKey is AMCSIURLDRTCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3OS/c1-9(2,3)13-8(11)12-6-10(4,14)7-15-5/h14H,6-7H2,1-5H3,(H3,11,12,13).
What are the key properties of 1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
1-tert-butyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine has a molecular weight of 233.38 g/mol, XLogP of 0.80, 4 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-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 106248125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).