1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine

C12H27N3S — CID 103734515

IUPAC1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine
SMILESCCC(CC)(C/N=C(\N)NC(C)(C)C)SC
InChIInChI=1S/C12H27N3S/c1-7-12(8-2,16-6)9-14-10(13)15-11(3,4)5/h7-9H2,1-6H3,(H3,13,14,15)
InChIKeyDXCHQCGTRPKDFM-UHFFFAOYSA-N
MW245.44 g/mol
LogP2.61
Rot. Bonds5

About 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine

1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine (PubChem CID 103734515) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine
PubChem CID103734515
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC Name1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine
SMILESCCC(CC)(C/N=C(\N)NC(C)(C)C)SC
InChIInChI=1S/C12H27N3S/c1-7-12(8-2,16-6)9-14-10(13)15-11(3,4)5/h7-9H2,1-6H3,(H3,13,14,15)
InChIKeyDXCHQCGTRPKDFM-UHFFFAOYSA-N
XLogP2.61
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
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 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine (CID 103734515) is 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine is CCC(CC)(C/N=C(\N)NC(C)(C)C)SC.
What is the InChIKey of 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine?
The InChIKey is DXCHQCGTRPKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-7-12(8-2,16-6)9-14-10(13)15-11(3,4)5/h7-9H2,1-6H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine?
1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine has a molecular weight of 245.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-ethyl-2-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 103734515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).