2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine

C9H19N3S — CID 111495008

IUPAC2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCSC
InChIInChI=1S/C9H19N3S/c1-4-6-11-9(10-2)12-7-5-8-13-3/h4H,1,5-8H2,2-3H3,(H2,10,11,12)
InChIKeyIEENSJJQQKVTHI-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.09
Rot. Bonds6

About 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine

2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine (PubChem CID 111495008) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine
PubChem CID111495008
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCSC
InChIInChI=1S/C9H19N3S/c1-4-6-11-9(10-2)12-7-5-8-13-3/h4H,1,5-8H2,2-3H3,(H2,10,11,12)
InChIKeyIEENSJJQQKVTHI-UHFFFAOYSA-N
XLogP1.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.09
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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Related Compounds

1-Ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine
CID 109471781
2-Methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474880
2-Methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474881
2-(2-Methylpropyl)-1-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 75462649
2-(2-Methylpropyl)-1-(2-prop-2-enylsulfanylethyl)guanidine
CID 75462650
ethyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 88812387
1-(2-Prop-2-enylsulfanylethyl)-2-propylguanidine
CID 103646407
2-(2-Methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
CID 109467962
2-(2-Methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine
CID 109467963
N,2-diethyl-N'-prop-2-enylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485096
N,2-diethyl-N'-prop-2-enylthiomorpholine-4-carboximidamide
CID 109485097
2-ethyl-N'-methyl-N-prop-2-enylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485851

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine (CID 111495008) is 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCSC.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine?
The InChIKey is IEENSJJQQKVTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-4-6-11-9(10-2)12-7-5-8-13-3/h4H,1,5-8H2,2-3H3,(H2,10,11,12).
What are the key properties of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine?
2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine has a molecular weight of 201.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 111495008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).