2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium

C12H19N2OS2+ — CID 2277149

IUPAC2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCc1cccc(OCC[NH2+]CCNC(=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)/p+1
InChIKeyVTTQAJMKLOHNGH-UHFFFAOYSA-O
MW271.43 g/mol
LogP0.74
Rot. Bonds7

About 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium

2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium (PubChem CID 2277149) has the molecular formula C12H19N2OS2+ and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Name2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium
PubChem CID2277149
Molecular FormulaC12H19N2OS2+
Molecular Weight271.43 g/mol
Exact Mass271.09
IUPAC Name2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCc1cccc(OCC[NH2+]CCNC(=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)/p+1
InChIKeyVTTQAJMKLOHNGH-UHFFFAOYSA-O
XLogP0.74
TPSA37.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
benzyl-[2-(3-methylphenoxy)ethyl]azanium
CID 2181236
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-(3-methylphenoxy)propanethioamide
CID 7745599
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
3-methoxypropyl-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azanium
CID 7470336
4-(bromomethyl)-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 102851528
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683112

Frequently Asked Questions

What is the IUPAC name of 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium?
The IUPAC name of 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium (CID 2277149) is 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium.
What is the SMILES notation for 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium?
The canonical SMILES for 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium is Cc1cccc(OCC[NH2+]CCNC(=S)S)c1.
What is the InChIKey of 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium?
The InChIKey is VTTQAJMKLOHNGH-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium?
2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium has a molecular weight of 271.43 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 2277149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).