(4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate

C9H14N8OS2 — CID 134123670

IUPAC(4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1nc(S/C(N)=N/[H])nc(N2CCOCC2)n1
InChIInChI=1S/C9H14N8OS2/c10-5(11)19-8-14-7(17-1-3-18-4-2-17)15-9(16-8)20-6(12)13/h1-4H2,(H3,10,11)(H3,12,13)
InChIKeyMOWHFEBDRCFUOO-UHFFFAOYSA-N
MW314.40 g/mol
LogP-0.32
Rot. Bonds3

About (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate

(4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate (PubChem CID 134123670) has the molecular formula C9H14N8OS2 and a molecular weight of 314.40 g/mol. Its IUPAC name is (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate.

Molecular Properties

Compound Name(4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate
PubChem CID134123670
Molecular FormulaC9H14N8OS2
Molecular Weight314.40 g/mol
Exact Mass314.07
IUPAC Name(4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1nc(S/C(N)=N/[H])nc(N2CCOCC2)n1
InChIInChI=1S/C9H14N8OS2/c10-5(11)19-8-14-7(17-1-3-18-4-2-17)15-9(16-8)20-6(12)13/h1-4H2,(H3,10,11)(H3,12,13)
InChIKeyMOWHFEBDRCFUOO-UHFFFAOYSA-N
XLogP-0.32
TPSA150.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4,6-dimethyl-1,3,5-triazin-2-yl)morpholine;ethane
CID 159951324
N'-hydroxy-4,6-dimorpholin-4-yl-1,3,5-triazine-2-carboximidamide
CID 135517571
4-morpholin-4-yl-6-propan-2-ylsulfanyl-1,3,5-triazin-2-amine
CID 80885930
4-(4-chloro-6-ethylsulfanyl-1,3,5-triazin-2-yl)morpholine
CID 62866324
3-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]propan-1-ol
CID 80890217
3-morpholin-4-ylpropyl carbamimidothioate
CID 21163761
4-(4-chloro-6-propylsulfanyl-1,3,5-triazin-2-yl)morpholine
CID 62867376
4-benzylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80872274
4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80764187
4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 2982522
trimethyl-[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]azanium chloride
CID 11270270
ethyl 2-[[2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]acetate
CID 2957582

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate?
The IUPAC name of (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate (CID 134123670) is (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate.
What is the SMILES notation for (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate?
The canonical SMILES for (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate is [H]/N=C(\N)Sc1nc(S/C(N)=N/[H])nc(N2CCOCC2)n1.
What is the InChIKey of (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate?
The InChIKey is MOWHFEBDRCFUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N8OS2/c10-5(11)19-8-14-7(17-1-3-18-4-2-17)15-9(16-8)20-6(12)13/h1-4H2,(H3,10,11)(H3,12,13).
What are the key properties of (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate?
(4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate has a molecular weight of 314.40 g/mol, XLogP of -0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylsulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-yl) carbamimidothioate is sourced from PubChem (CID 134123670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).