N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine

C12H20N2S — CID 79280270

IUPACN'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNCCNCc1cc(C)c(C)s1
InChIInChI=1S/C12H20N2S/c1-4-5-13-6-7-14-9-12-8-10(2)11(3)15-12/h4,8,13-14H,1,5-7,9H2,2-3H3
InChIKeyGDPWWROHGAGDHB-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.23
Rot. Bonds7

About N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine

N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine (PubChem CID 79280270) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine
PubChem CID79280270
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNCCNCc1cc(C)c(C)s1
InChIInChI=1S/C12H20N2S/c1-4-5-13-6-7-14-9-12-8-10(2)11(3)15-12/h4,8,13-14H,1,5-7,9H2,2-3H3
InChIKeyGDPWWROHGAGDHB-UHFFFAOYSA-N
XLogP2.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine?
The IUPAC name of N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine (CID 79280270) is N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine?
The canonical SMILES for N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine is C=CCNCCNCc1cc(C)c(C)s1.
What is the InChIKey of N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine?
The InChIKey is GDPWWROHGAGDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-4-5-13-6-7-14-9-12-8-10(2)11(3)15-12/h4,8,13-14H,1,5-7,9H2,2-3H3.
What are the key properties of N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine?
N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 79280270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).