methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate

C13H26N4O3S — CID 139702850

IUPACmethyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])N(C)CCCN(C)CC1COCC1C
InChIInChI=1S/C13H26N4O3S/c1-11-9-20-10-12(11)8-15(2)6-5-7-16(3)13(21-4)14-17(18)19/h11-12H,5-10H2,1-4H3
InChIKeyUIPWTSWJKIWVDS-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.43
Rot. Bonds7

About methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate

methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate (PubChem CID 139702850) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
PubChem CID139702850
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Namemethyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])N(C)CCCN(C)CC1COCC1C
InChIInChI=1S/C13H26N4O3S/c1-11-9-20-10-12(11)8-15(2)6-5-7-16(3)13(21-4)14-17(18)19/h11-12H,5-10H2,1-4H3
InChIKeyUIPWTSWJKIWVDS-UHFFFAOYSA-N
XLogP1.43
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
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
methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate
CID 19786851
3-[[butyl(methyl)amino]methyl]oxan-4-ol
CID 103061166
methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702893
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702693
3-[[3-methoxypropyl(methyl)amino]methyl]oxan-4-ol
CID 103061552
3-[[methyl(2-methylsulfanylethyl)amino]methyl]oxan-4-amine
CID 103060776
ethane;N-methyl-N-[(2-methylcyclopropyl)methyl]butan-1-amine
CID 145095631
2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694586
[(3R,4S)-4-methyloxolan-3-yl]methanol
CID 95165244
(4-methyloxolan-3-yl)methanol
CID 53402099

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate (CID 139702850) is methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate is CSC(=N[N+](=O)[O-])N(C)CCCN(C)CC1COCC1C.
What is the InChIKey of methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate?
The InChIKey is UIPWTSWJKIWVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-11-9-20-10-12(11)8-15(2)6-5-7-16(3)13(21-4)14-17(18)19/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate?
methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate has a molecular weight of 318.44 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139702850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).