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

C15H18N6OS2 — CID 1319484

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate
SMILESNc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C15H18N6OS2/c16-13-18-12(10-24-15(23)21-6-8-22-9-7-21)19-14(20-13)17-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,16,17,18,19,20)
InChIKeyVBICQALTTROOEN-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.05
Rot. Bonds4

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate (PubChem CID 1319484) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate
PubChem CID1319484
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate
SMILESNc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C15H18N6OS2/c16-13-18-12(10-24-15(23)21-6-8-22-9-7-21)19-14(20-13)17-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,16,17,18,19,20)
InChIKeyVBICQALTTROOEN-UHFFFAOYSA-N
XLogP2.05
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 morpholine-4-carbodithioate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate (CID 1319484) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate is Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate?
The InChIKey is VBICQALTTROOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c16-13-18-12(10-24-15(23)21-6-8-22-9-7-21)19-14(20-13)17-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,16,17,18,19,20).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate has a molecular weight of 362.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl morpholine-4-carbodithioate is sourced from PubChem (CID 1319484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).