[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate

C6H12N8S2 — CID 59497835

IUPAC[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nnc(CS/C(N)=N/[H])n1N
InChIInChI=1S/C6H12N8S2/c7-5(8)15-1-3-12-13-4(14(3)11)2-16-6(9)10/h1-2,11H2,(H3,7,8)(H3,9,10)
InChIKeyJNQMIWZLODEENY-UHFFFAOYSA-N
MW260.35 g/mol
LogP-0.75
Rot. Bonds4

About [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate

[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate (PubChem CID 59497835) has the molecular formula C6H12N8S2 and a molecular weight of 260.35 g/mol. Its IUPAC name is [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate
PubChem CID59497835
Molecular FormulaC6H12N8S2
Molecular Weight260.35 g/mol
Exact Mass260.06
IUPAC Name[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nnc(CS/C(N)=N/[H])n1N
InChIInChI=1S/C6H12N8S2/c7-5(8)15-1-3-12-13-4(14(3)11)2-16-6(9)10/h1-2,11H2,(H3,7,8)(H3,9,10)
InChIKeyJNQMIWZLODEENY-UHFFFAOYSA-N
XLogP-0.75
TPSA156.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate
CID 65212276
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
(5-chlorothiadiazol-4-yl)methyl carbamimidothioate
CID 31876738
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
(3-methyl-2-pyridinyl)methyl carbamimidothioate
CID 112651554

Frequently Asked Questions

What is the IUPAC name of [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate?
The IUPAC name of [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate (CID 59497835) is [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate.
What is the SMILES notation for [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate?
The canonical SMILES for [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1nnc(CS/C(N)=N/[H])n1N.
What is the InChIKey of [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate?
The InChIKey is JNQMIWZLODEENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N8S2/c7-5(8)15-1-3-12-13-4(14(3)11)2-16-6(9)10/h1-2,11H2,(H3,7,8)(H3,9,10).
What are the key properties of [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate?
[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate has a molecular weight of 260.35 g/mol, XLogP of -0.75, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate is sourced from PubChem (CID 59497835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).