2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine

C8H19N3O2S2 — CID 111343719

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCS(C)(=O)=O
InChIInChI=1S/C8H19N3O2S2/c1-9-8(10-4-6-14-2)11-5-7-15(3,12)13/h4-7H2,1-3H3,(H2,9,10,11)
InChIKeyMXPVZPFZZZHFLR-UHFFFAOYSA-N
MW253.39 g/mol
LogP-0.44
Rot. Bonds6

About 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111343719) has the molecular formula C8H19N3O2S2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine
PubChem CID111343719
Molecular FormulaC8H19N3O2S2
Molecular Weight253.39 g/mol
Exact Mass253.09
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCS(C)(=O)=O
InChIInChI=1S/C8H19N3O2S2/c1-9-8(10-4-6-14-2)11-5-7-15(3,12)13/h4-7H2,1-3H3,(H2,9,10,11)
InChIKeyMXPVZPFZZZHFLR-UHFFFAOYSA-N
XLogP-0.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111609288
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111870010
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110974576
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111346329
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111605164
N,N-dimethyl-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide
CID 111344577
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine (CID 111343719) is 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine is C/N=C(\NCCSC)NCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is MXPVZPFZZZHFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S2/c1-9-8(10-4-6-14-2)11-5-7-15(3,12)13/h4-7H2,1-3H3,(H2,9,10,11).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 253.39 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111343719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).