[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate

C15H22N8S3 — CID 27377914

IUPAC[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate
SMILESCCNc1nc(NCC)nc(Sc2cc(C)nc(SC(=S)N(C)C)n2)n1
InChIInChI=1S/C15H22N8S3/c1-6-16-11-20-12(17-7-2)22-14(21-11)25-10-8-9(3)18-13(19-10)26-15(24)23(4)5/h8H,6-7H2,1-5H3,(H2,16,17,20,21,22)
InChIKeyIKZYQEQABOSNSR-UHFFFAOYSA-N
MW410.60 g/mol
LogP2.92
Rot. Bonds7

About [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate

[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 27377914) has the molecular formula C15H22N8S3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate
PubChem CID27377914
Molecular FormulaC15H22N8S3
Molecular Weight410.60 g/mol
Exact Mass410.11
IUPAC Name[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate
SMILESCCNc1nc(NCC)nc(Sc2cc(C)nc(SC(=S)N(C)C)n2)n1
InChIInChI=1S/C15H22N8S3/c1-6-16-11-20-12(17-7-2)22-14(21-11)25-10-8-9(3)18-13(19-10)26-15(24)23(4)5/h8H,6-7H2,1-5H3,(H2,16,17,20,21,22)
InChIKeyIKZYQEQABOSNSR-UHFFFAOYSA-N
XLogP2.92
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate (CID 27377914) is [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate is CCNc1nc(NCC)nc(Sc2cc(C)nc(SC(=S)N(C)C)n2)n1.
What is the InChIKey of [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is IKZYQEQABOSNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8S3/c1-6-16-11-20-12(17-7-2)22-14(21-11)25-10-8-9(3)18-13(19-10)26-15(24)23(4)5/h8H,6-7H2,1-5H3,(H2,16,17,20,21,22).
What are the key properties of [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate?
[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 410.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-6-methylpyrimidin-2-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 27377914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).