[[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol

C9H18N6S3 — CID 89133765

IUPAC[[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol
SMILESCNCSc1nc(CNCS)nc(CNCS)n1
InChIInChI=1S/C9H18N6S3/c1-10-6-18-9-14-7(2-11-4-16)13-8(15-9)3-12-5-17/h10-12,16-17H,2-6H2,1H3
InChIKeyMFZTVKLSXLYZQP-UHFFFAOYSA-N
MW306.49 g/mol
LogP0.09
Rot. Bonds9

About [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol

[[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol (PubChem CID 89133765) has the molecular formula C9H18N6S3 and a molecular weight of 306.49 g/mol. Its IUPAC name is [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol.

Molecular Properties

Compound Name[[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol
PubChem CID89133765
Molecular FormulaC9H18N6S3
Molecular Weight306.49 g/mol
Exact Mass306.08
IUPAC Name[[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol
SMILESCNCSc1nc(CNCS)nc(CNCS)n1
InChIInChI=1S/C9H18N6S3/c1-10-6-18-9-14-7(2-11-4-16)13-8(15-9)3-12-5-17/h10-12,16-17H,2-6H2,1H3
InChIKeyMFZTVKLSXLYZQP-UHFFFAOYSA-N
XLogP0.09
TPSA74.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol?
The IUPAC name of [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol (CID 89133765) is [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol.
What is the SMILES notation for [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol?
The canonical SMILES for [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol is CNCSc1nc(CNCS)nc(CNCS)n1.
What is the InChIKey of [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol?
The InChIKey is MFZTVKLSXLYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6S3/c1-10-6-18-9-14-7(2-11-4-16)13-8(15-9)3-12-5-17/h10-12,16-17H,2-6H2,1H3.
What are the key properties of [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol?
[[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol has a molecular weight of 306.49 g/mol, XLogP of 0.09, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(methylaminomethylsulfanyl)-6-[(sulfanylmethylamino)methyl]-1,3,5-triazin-2-yl]methylamino]methanethiol is sourced from PubChem (CID 89133765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).