1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C11H23N3S — CID 111151270

IUPAC1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N/C)NCCCC
InChIInChI=1S/C11H23N3S/c1-4-6-7-13-11(12-3)14-8-10-15-9-5-2/h5H,2,4,6-10H2,1,3H3,(H2,12,13,14)
InChIKeyDCCVRZATKKTCIU-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.87
Rot. Bonds8

About 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111151270) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111151270
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N/C)NCCCC
InChIInChI=1S/C11H23N3S/c1-4-6-7-13-11(12-3)14-8-10-15-9-5-2/h5H,2,4,6-10H2,1,3H3,(H2,12,13,14)
InChIKeyDCCVRZATKKTCIU-UHFFFAOYSA-N
XLogP1.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111151270) is 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N/C)NCCCC.
What is the InChIKey of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is DCCVRZATKKTCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-4-6-7-13-11(12-3)14-8-10-15-9-5-2/h5H,2,4,6-10H2,1,3H3,(H2,12,13,14).
What are the key properties of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 229.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111151270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).