carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine

C4H8N6OS2 — CID 175196538

IUPACcarbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C(S)S
InChIInChI=1S/C3H6N6.CH2OS2/c4-1-7-2(5)9-3(6)8-1;2-1(3)4/h(H6,4,5,6,7,8,9);(H2,2,3,4)
InChIKeyCXAFBDLEQOXJHZ-UHFFFAOYSA-N
MW220.28 g/mol
LogP-0.42
Rot. Bonds

About carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine

carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine (PubChem CID 175196538) has the molecular formula C4H8N6OS2 and a molecular weight of 220.28 g/mol. Its IUPAC name is carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namecarbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine
PubChem CID175196538
Molecular FormulaC4H8N6OS2
Molecular Weight220.28 g/mol
Exact Mass220.02
IUPAC Namecarbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C(S)S
InChIInChI=1S/C3H6N6.CH2OS2/c4-1-7-2(5)9-3(6)8-1;2-1(3)4/h(H6,4,5,6,7,8,9);(H2,2,3,4)
InChIKeyCXAFBDLEQOXJHZ-UHFFFAOYSA-N
XLogP-0.42
TPSA133.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine (CID 175196538) is carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=C(S)S.
What is the InChIKey of carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine?
The InChIKey is CXAFBDLEQOXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.CH2OS2/c4-1-7-2(5)9-3(6)8-1;2-1(3)4/h(H6,4,5,6,7,8,9);(H2,2,3,4).
What are the key properties of carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine?
carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine has a molecular weight of 220.28 g/mol, XLogP of -0.42, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonodithioic S,S-acid;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 175196538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).