methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate

C14H28N4O3S — CID 139702838

IUPACmethyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
SMILESCCN(CCC(C)NC(=N[N+](=O)[O-])SC)CC1COC(C)C1
InChIInChI=1S/C14H28N4O3S/c1-5-17(9-13-8-12(3)21-10-13)7-6-11(2)15-14(22-4)16-18(19)20/h11-13H,5-10H2,1-4H3,(H,15,16)
InChIKeyHLKJHUAFEMMMLJ-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.01
Rot. Bonds8

About methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate

methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate (PubChem CID 139702838) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
PubChem CID139702838
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Namemethyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
SMILESCCN(CCC(C)NC(=N[N+](=O)[O-])SC)CC1COC(C)C1
InChIInChI=1S/C14H28N4O3S/c1-5-17(9-13-8-12(3)21-10-13)7-6-11(2)15-14(22-4)16-18(19)20/h11-13H,5-10H2,1-4H3,(H,15,16)
InChIKeyHLKJHUAFEMMMLJ-UHFFFAOYSA-N
XLogP2.01
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.01
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-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 139702770
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
2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702658
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694565
methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702738
2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694519
2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702708
methyl 2-amino-4-[cyclopropylmethyl(ethyl)amino]butanoate
CID 63956082
ethane;N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 143946958
1-methyl-2-nitro-3-propan-2-ylguanidine
CID 136651170

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate (CID 139702838) is methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate is CCN(CCC(C)NC(=N[N+](=O)[O-])SC)CC1COC(C)C1.
What is the InChIKey of methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate?
The InChIKey is HLKJHUAFEMMMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-5-17(9-13-8-12(3)21-10-13)7-6-11(2)15-14(22-4)16-18(19)20/h11-13H,5-10H2,1-4H3,(H,15,16).
What are the key properties of methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate?
methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate has a molecular weight of 332.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139702838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).