(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate

C5H9N7S — CID 65212276

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc(N)nc(N)n1
InChIInChI=1S/C5H9N7S/c6-3(7)13-1-2-10-4(8)12-5(9)11-2/h1H2,(H3,6,7)(H4,8,9,10,11,12)
InChIKeyNVYQDGFEMFHNPC-UHFFFAOYSA-N
MW199.24 g/mol
LogP-0.84
Rot. Bonds2

About (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate

(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate (PubChem CID 65212276) has the molecular formula C5H9N7S and a molecular weight of 199.24 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate
PubChem CID65212276
Molecular FormulaC5H9N7S
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc(N)nc(N)n1
InChIInChI=1S/C5H9N7S/c6-3(7)13-1-2-10-4(8)12-5(9)11-2/h1H2,(H3,6,7)(H4,8,9,10,11,12)
InChIKeyNVYQDGFEMFHNPC-UHFFFAOYSA-N
XLogP-0.84
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate
CID 65211913
[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate
CID 59497835
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(5-chlorothiadiazol-4-yl)methyl carbamimidothioate
CID 31876738
(2-ethyl-1,3-thiazol-4-yl)methyl carbamimidothioate
CID 65211790
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
6-(dihydroxyphosphinothioylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 88786332
3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propan-1-ol
CID 66115863
(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl carbamimidothioate
CID 65211838
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate (CID 65212276) is (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate?
The InChIKey is NVYQDGFEMFHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N7S/c6-3(7)13-1-2-10-4(8)12-5(9)11-2/h1H2,(H3,6,7)(H4,8,9,10,11,12).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate has a molecular weight of 199.24 g/mol, XLogP of -0.84, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 65212276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).