2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid

C12H18N2OS2 — CID 2277150

IUPAC2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid
SMILESCc1cccc(OCCNCCNC(=S)S)c1
InChIInChI=1S/C12H18N2OS2/c1-10-3-2-4-11(9-10)15-8-7-13-5-6-14-12(16)17/h2-4,9,13H,5-8H2,1H3,(H2,14,16,17)
InChIKeyVTTQAJMKLOHNGH-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.77
Rot. Bonds7

About 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid

2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid (PubChem CID 2277150) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid
PubChem CID2277150
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid
SMILESCc1cccc(OCCNCCNC(=S)S)c1
InChIInChI=1S/C12H18N2OS2/c1-10-3-2-4-11(9-10)15-8-7-13-5-6-14-12(16)17/h2-4,9,13H,5-8H2,1H3,(H2,14,16,17)
InChIKeyVTTQAJMKLOHNGH-UHFFFAOYSA-N
XLogP1.77
TPSA33.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid (CID 2277150) is 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid is Cc1cccc(OCCNCCNC(=S)S)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid?
The InChIKey is VTTQAJMKLOHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-10-3-2-4-11(9-10)15-8-7-13-5-6-14-12(16)17/h2-4,9,13H,5-8H2,1H3,(H2,14,16,17).
What are the key properties of 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid?
2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid has a molecular weight of 270.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylamino]ethylcarbamodithioic acid is sourced from PubChem (CID 2277150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).