6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine

C17H14N6S2 — CID 1250330

IUPAC6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nc3ccccc3s2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14N6S2/c18-15-21-14(22-16(23-15)19-11-6-2-1-3-7-11)10-24-17-20-12-8-4-5-9-13(12)25-17/h1-9H,10H2,(H3,18,19,21,22,23)
InChIKeyVZNUWLVEEAJGDG-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.10
Rot. Bonds5

About 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 1250330) has the molecular formula C17H14N6S2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID1250330
Molecular FormulaC17H14N6S2
Molecular Weight366.48 g/mol
Exact Mass366.07
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nc3ccccc3s2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14N6S2/c18-15-21-14(22-16(23-15)19-11-6-2-1-3-7-11)10-24-17-20-12-8-4-5-9-13(12)25-17/h1-9H,10H2,(H3,18,19,21,22,23)
InChIKeyVZNUWLVEEAJGDG-UHFFFAOYSA-N
XLogP4.10
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 1250330) is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nc3ccccc3s2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VZNUWLVEEAJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6S2/c18-15-21-14(22-16(23-15)19-11-6-2-1-3-7-11)10-24-17-20-12-8-4-5-9-13(12)25-17/h1-9H,10H2,(H3,18,19,21,22,23).
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 366.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1250330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).