N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine

C9H15N3O2S — CID 60811272

IUPACN',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H15N3O2S/c1-11(2)4-3-10-6-8-5-9(12(13)14)15-7-8/h5,7,10H,3-4,6H2,1-2H3
InChIKeyWGFWCWYYYQOFOQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.31
Rot. Bonds6

About N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine (PubChem CID 60811272) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
PubChem CID60811272
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H15N3O2S/c1-11(2)4-3-10-6-8-5-9(12(13)14)15-7-8/h5,7,10H,3-4,6H2,1-2H3
InChIKeyWGFWCWYYYQOFOQ-UHFFFAOYSA-N
XLogP1.31
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
CID 60812466
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine (CID 60811272) is N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine is CN(C)CCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is WGFWCWYYYQOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-11(2)4-3-10-6-8-5-9(12(13)14)15-7-8/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 229.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 60811272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).