methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate

C11H22N4O3S — CID 139702738

IUPACmethyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])NCCCN(C)CC1CCOC1
InChIInChI=1S/C11H22N4O3S/c1-14(8-10-4-7-18-9-10)6-3-5-12-11(19-2)13-15(16)17/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyAPMZIUITXQLYGT-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.85
Rot. Bonds7

About methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate

methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate (PubChem CID 139702738) has the molecular formula C11H22N4O3S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
PubChem CID139702738
Molecular FormulaC11H22N4O3S
Molecular Weight290.39 g/mol
Exact Mass290.14
IUPAC Namemethyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])NCCCN(C)CC1CCOC1
InChIInChI=1S/C11H22N4O3S/c1-14(8-10-4-7-18-9-10)6-3-5-12-11(19-2)13-15(16)17/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyAPMZIUITXQLYGT-UHFFFAOYSA-N
XLogP0.85
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate with MolForge

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Related Compounds

methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702893
N'-methyl-N'-(oxolan-3-ylmethyl)propane-1,3-diamine
CID 61312630
methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
CID 139702850
2-nitro-1-(oxolan-3-ylmethyl)guanidine
CID 137133190
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
CID 67621511
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylpropane-1,3-diamine
CID 63726668
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
N-[1-(oxolan-3-yl)pentan-3-ylidene]nitramide
CID 58031194
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385892
N-methyl-N-(oxolan-3-ylmethyl)acetamide
CID 129016783
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate (CID 139702738) is methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate is CSC(=N[N+](=O)[O-])NCCCN(C)CC1CCOC1.
What is the InChIKey of methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
The InChIKey is APMZIUITXQLYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3S/c1-14(8-10-4-7-18-9-10)6-3-5-12-11(19-2)13-15(16)17/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139702738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).