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

C9H19N3O2S — CID 111870010

IUPAC1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1CC1
InChIInChI=1S/C9H19N3O2S/c1-10-9(12-7-8-3-4-8)11-5-6-15(2,13)14/h8H,3-7H2,1-2H3,(H2,10,11,12)
InChIKeyMLVXTYPJBOMLHO-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.39
Rot. Bonds5

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

1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111870010) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111870010
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1CC1
InChIInChI=1S/C9H19N3O2S/c1-10-9(12-7-8-3-4-8)11-5-6-15(2,13)14/h8H,3-7H2,1-2H3,(H2,10,11,12)
InChIKeyMLVXTYPJBOMLHO-UHFFFAOYSA-N
XLogP-0.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111869129
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111605164
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
2-methyl-1-(2-methylsulfanylethyl)-3-(2-methylsulfonylethyl)guanidine
CID 111343719
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788
1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110974576

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine (CID 111870010) is 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine is C/N=C(\NCCS(C)(=O)=O)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is MLVXTYPJBOMLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-10-9(12-7-8-3-4-8)11-5-6-15(2,13)14/h8H,3-7H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 233.34 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111870010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).