methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate

C12H24N4O3S — CID 139702895

IUPACmethyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])NC(C)CN(C)CC1COC(C)C1
InChIInChI=1S/C12H24N4O3S/c1-9(13-12(20-4)14-16(17)18)6-15(3)7-11-5-10(2)19-8-11/h9-11H,5-8H2,1-4H3,(H,13,14)
InChIKeyUTGVZHLVGBNQGM-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.23
Rot. Bonds6

About methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate

methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate (PubChem CID 139702895) has the molecular formula C12H24N4O3S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
PubChem CID139702895
Molecular FormulaC12H24N4O3S
Molecular Weight304.42 g/mol
Exact Mass304.16
IUPAC Namemethyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])NC(C)CN(C)CC1COC(C)C1
InChIInChI=1S/C12H24N4O3S/c1-9(13-12(20-4)14-16(17)18)6-15(3)7-11-5-10(2)19-8-11/h9-11H,5-8H2,1-4H3,(H,13,14)
InChIKeyUTGVZHLVGBNQGM-UHFFFAOYSA-N
XLogP1.23
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.23
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-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
CID 139702838
1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine
CID 139702840
1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
CID 139702795
methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702738
methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702893
2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702658
2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694519
N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 139702770
2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702708
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694565
methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
CID 139702850
N-[(5-methyloxolan-3-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 114825454

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate (CID 139702895) is methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate is CSC(=N[N+](=O)[O-])NC(C)CN(C)CC1COC(C)C1.
What is the InChIKey of methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate?
The InChIKey is UTGVZHLVGBNQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3S/c1-9(13-12(20-4)14-16(17)18)6-15(3)7-11-5-10(2)19-8-11/h9-11H,5-8H2,1-4H3,(H,13,14).
What are the key properties of methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate?
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate has a molecular weight of 304.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139702895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).