1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine

C11H22N8O2S — CID 21298756

IUPAC1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCCCCCc1nc(N)nc(N)n1)NS(C)(=O)=O
InChIInChI=1S/C11H22N8O2S/c1-14-11(19-22(2,20)21)15-7-5-3-4-6-8-16-9(12)18-10(13)17-8/h3-7H2,1-2H3,(H2,14,15,19)(H4,12,13,16,17,18)
InChIKeyHJQITKCRYDKDRH-UHFFFAOYSA-N
MW330.42 g/mol
LogP-1.13
Rot. Bonds7

About 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine

1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine (PubChem CID 21298756) has the molecular formula C11H22N8O2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine.

Molecular Properties

Compound Name1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine
PubChem CID21298756
Molecular FormulaC11H22N8O2S
Molecular Weight330.42 g/mol
Exact Mass330.16
IUPAC Name1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCCCCCc1nc(N)nc(N)n1)NS(C)(=O)=O
InChIInChI=1S/C11H22N8O2S/c1-14-11(19-22(2,20)21)15-7-5-3-4-6-8-16-9(12)18-10(13)17-8/h3-7H2,1-2H3,(H2,14,15,19)(H4,12,13,16,17,18)
InChIKeyHJQITKCRYDKDRH-UHFFFAOYSA-N
XLogP-1.13
TPSA161.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-methylsulfonyl-3-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
CID 21298862
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine
CID 88701159
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine
CID 18953912
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
CID 111386037
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
sulfuric acid;1,3,5-triazine-2,4,6-triamine
CID 68603217
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine?
The IUPAC name of 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine (CID 21298756) is 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine.
What is the SMILES notation for 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine?
The canonical SMILES for 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine is C/N=C(/NCCCCCc1nc(N)nc(N)n1)NS(C)(=O)=O.
What is the InChIKey of 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine?
The InChIKey is HJQITKCRYDKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N8O2S/c1-14-11(19-22(2,20)21)15-7-5-3-4-6-8-16-9(12)18-10(13)17-8/h3-7H2,1-2H3,(H2,14,15,19)(H4,12,13,16,17,18).
What are the key properties of 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine?
1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine has a molecular weight of 330.42 g/mol, XLogP of -1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,6-diamino-1,3,5-triazin-2-yl)pentyl]-2-methyl-3-methylsulfonylguanidine is sourced from PubChem (CID 21298756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).