1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate

C12H20N6S2 — CID 51279945

IUPAC1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H20N6S2/c1-8(20-12(19)18-6-4-5-7-18)9-14-10(13)16-11(15-9)17(2)3/h8H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyXJGSYTBXOHZCKQ-UHFFFAOYSA-N
MW312.47 g/mol
LogP1.69
Rot. Bonds3

About 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate

1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate (PubChem CID 51279945) has the molecular formula C12H20N6S2 and a molecular weight of 312.47 g/mol. Its IUPAC name is 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate
PubChem CID51279945
Molecular FormulaC12H20N6S2
Molecular Weight312.47 g/mol
Exact Mass312.12
IUPAC Name1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H20N6S2/c1-8(20-12(19)18-6-4-5-7-18)9-14-10(13)16-11(15-9)17(2)3/h8H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyXJGSYTBXOHZCKQ-UHFFFAOYSA-N
XLogP1.69
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate (CID 51279945) is 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate is CC(SC(=S)N1CCCC1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate?
The InChIKey is XJGSYTBXOHZCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S2/c1-8(20-12(19)18-6-4-5-7-18)9-14-10(13)16-11(15-9)17(2)3/h8H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate?
1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate has a molecular weight of 312.47 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 51279945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).