methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate

C11H22N4O3S — CID 139702893

IUPACmethyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])NCC(C)N(C)CC1CCOC1
InChIInChI=1S/C11H22N4O3S/c1-9(6-12-11(19-3)13-15(16)17)14(2)7-10-4-5-18-8-10/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKeyGPBOZRYWJQQKHA-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.84
Rot. Bonds6

About methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate

methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate (PubChem CID 139702893) has the molecular formula C11H22N4O3S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
PubChem CID139702893
Molecular FormulaC11H22N4O3S
Molecular Weight290.39 g/mol
Exact Mass290.14
IUPAC Namemethyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])NCC(C)N(C)CC1CCOC1
InChIInChI=1S/C11H22N4O3S/c1-9(6-12-11(19-3)13-15(16)17)14(2)7-10-4-5-18-8-10/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKeyGPBOZRYWJQQKHA-UHFFFAOYSA-N
XLogP0.84
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702738
N'-hydroxy-3-[methyl(oxolan-3-ylmethyl)amino]butanimidamide
CID 76987614
2-nitro-1-(oxolan-3-ylmethyl)guanidine
CID 137133190
1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 63707845
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
N-[1-(oxolan-3-yl)pentan-3-ylidene]nitramide
CID 58031194
1,2-dimethyl-3-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382984
3-ethyl-1-methyl-2-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385450
methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
CID 63713446
1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
CID 67621511
N-methyl-N-(oxolan-3-ylmethyl)acetamide
CID 129016783
3-[methyl(oxan-3-ylmethyl)amino]butanehydrazide
CID 63706863

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate (CID 139702893) is methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate is CSC(=N[N+](=O)[O-])NCC(C)N(C)CC1CCOC1.
What is the InChIKey of methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
The InChIKey is GPBOZRYWJQQKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3S/c1-9(6-12-11(19-3)13-15(16)17)14(2)7-10-4-5-18-8-10/h9-10H,4-8H2,1-3H3,(H,12,13).
What are the key properties of methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate?
methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139702893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).