2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine

C12H25N3S — CID 109467963

IUPAC2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCSCC(C)C
InChIInChI=1S/C12H25N3S/c1-10(2)8-15-12(13)14-6-5-7-16-9-11(3)4/h11H,1,5-9H2,2-4H3,(H3,13,14,15)
InChIKeyZNOZWKVFTUMFNL-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.25
Rot. Bonds8

About 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine

2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine (PubChem CID 109467963) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine
PubChem CID109467963
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCSCC(C)C
InChIInChI=1S/C12H25N3S/c1-10(2)8-15-12(13)14-6-5-7-16-9-11(3)4/h11H,1,5-9H2,2-4H3,(H3,13,14,15)
InChIKeyZNOZWKVFTUMFNL-UHFFFAOYSA-N
XLogP2.25
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.25
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 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine (CID 109467963) is 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine is C=C(C)C/N=C(\N)NCCCSCC(C)C.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The InChIKey is ZNOZWKVFTUMFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10(2)8-15-12(13)14-6-5-7-16-9-11(3)4/h11H,1,5-9H2,2-4H3,(H3,13,14,15).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine?
2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine has a molecular weight of 243.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine is sourced from PubChem (CID 109467963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).