(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate

C16H22N7S2+ — CID 7312989

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)CC1
InChIInChI=1S/C16H21N7S2/c1-22-7-9-23(10-8-22)16(24)25-11-13-19-14(17)21-15(20-13)18-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,17,18,19,20,21)/p+1
InChIKeyVQZUBKWLCSEACV-UHFFFAOYSA-O
MW376.54 g/mol
LogP0.55
Rot. Bonds4

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 7312989) has the molecular formula C16H22N7S2+ and a molecular weight of 376.54 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID7312989
Molecular FormulaC16H22N7S2+
Molecular Weight376.54 g/mol
Exact Mass376.14
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)CC1
InChIInChI=1S/C16H21N7S2/c1-22-7-9-23(10-8-22)16(24)25-11-13-19-14(17)21-15(20-13)18-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,17,18,19,20,21)/p+1
InChIKeyVQZUBKWLCSEACV-UHFFFAOYSA-O
XLogP0.55
TPSA84.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate (CID 7312989) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate is C[NH+]1CCN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)CC1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is VQZUBKWLCSEACV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N7S2/c1-22-7-9-23(10-8-22)16(24)25-11-13-19-14(17)21-15(20-13)18-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,17,18,19,20,21)/p+1.
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 376.54 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 7312989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).