2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine

C10H21N3S — CID 62361880

IUPAC2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCN(/C(N)=N/C(C)(C)C)C1CCSC1
InChIInChI=1S/C10H21N3S/c1-10(2,3)12-9(11)13(4)8-5-6-14-7-8/h8H,5-7H2,1-4H3,(H2,11,12)
InChIKeyXWPVQUMBEJEVPK-UHFFFAOYSA-N
MW215.37 g/mol
LogP1.54
Rot. Bonds1

About 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine

2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine (PubChem CID 62361880) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine
PubChem CID62361880
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCN(/C(N)=N/C(C)(C)C)C1CCSC1
InChIInChI=1S/C10H21N3S/c1-10(2,3)12-9(11)13(4)8-5-6-14-7-8/h8H,5-7H2,1-4H3,(H2,11,12)
InChIKeyXWPVQUMBEJEVPK-UHFFFAOYSA-N
XLogP1.54
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine (CID 62361880) is 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine is CN(/C(N)=N/C(C)(C)C)C1CCSC1.
What is the InChIKey of 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
The InChIKey is XWPVQUMBEJEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-10(2,3)12-9(11)13(4)8-5-6-14-7-8/h8H,5-7H2,1-4H3,(H2,11,12).
What are the key properties of 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine has a molecular weight of 215.37 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-(thiolan-3-yl)guanidine is sourced from PubChem (CID 62361880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).