N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine

C12H18N2S — CID 106012225

IUPACN'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNCCNCc1ccc(CC)s1
InChIInChI=1S/C12H18N2S/c1-3-7-13-8-9-14-10-12-6-5-11(4-2)15-12/h1,5-6,13-14H,4,7-10H2,2H3
InChIKeySSTHUPDEWFZXRI-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.62
Rot. Bonds7

About N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine

N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine (PubChem CID 106012225) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine
PubChem CID106012225
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNCCNCc1ccc(CC)s1
InChIInChI=1S/C12H18N2S/c1-3-7-13-8-9-14-10-12-6-5-11(4-2)15-12/h1,5-6,13-14H,4,7-10H2,2H3
InChIKeySSTHUPDEWFZXRI-UHFFFAOYSA-N
XLogP1.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
N-[(5-ethylthiophen-2-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 103825949
N-[(5-ethylthiophen-2-yl)methyl]heptan-1-amine
CID 106009218
3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 106011044
N-[2-[(5-ethylthiophen-2-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 115618862
2,5-diethylthiophene
CID 521294
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
2-[(5-ethylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 114175013
N-[(5-ethylthiophen-2-yl)methyl]hydroxylamine
CID 82686078
3-cyclopentyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 106008268
2-[1-(aminomethyl)cyclobutyl]-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 106012080
(5-ethylthiophen-2-yl)methylcyanamide
CID 106011012

Frequently Asked Questions

What is the IUPAC name of N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine?
The IUPAC name of N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine (CID 106012225) is N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine?
The canonical SMILES for N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine is C#CCNCCNCc1ccc(CC)s1.
What is the InChIKey of N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine?
The InChIKey is SSTHUPDEWFZXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-7-13-8-9-14-10-12-6-5-11(4-2)15-12/h1,5-6,13-14H,4,7-10H2,2H3.
What are the key properties of N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine?
N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine has a molecular weight of 222.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-ethylthiophen-2-yl)methyl]-N-prop-2-ynylethane-1,2-diamine is sourced from PubChem (CID 106012225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).