(4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine

C14H14N5S+ — CID 2028427

IUPAC(4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESCc1ccsc1[C@@H]1N=C(N)Nc2[nH]c3ccccc3[n+]21
InChIInChI=1S/C14H13N5S/c1-8-6-7-20-11(8)12-17-13(15)18-14-16-9-4-2-3-5-10(9)19(12)14/h2-7,12H,1H3,(H3,15,16,17,18)/p+1/t12-/m1/s1
InChIKeyOTNYPQCJSZPQSL-GFCCVEGCSA-O
MW284.37 g/mol
LogP2.11
Rot. Bonds1

About (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine

(4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (PubChem CID 2028427) has the molecular formula C14H14N5S+ and a molecular weight of 284.37 g/mol. Its IUPAC name is (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.

Molecular Properties

Compound Name(4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
PubChem CID2028427
Molecular FormulaC14H14N5S+
Molecular Weight284.37 g/mol
Exact Mass284.10
IUPAC Name(4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESCc1ccsc1[C@@H]1N=C(N)Nc2[nH]c3ccccc3[n+]21
InChIInChI=1S/C14H13N5S/c1-8-6-7-20-11(8)12-17-13(15)18-14-16-9-4-2-3-5-10(9)19(12)14/h2-7,12H,1H3,(H3,15,16,17,18)/p+1/t12-/m1/s1
InChIKeyOTNYPQCJSZPQSL-GFCCVEGCSA-O
XLogP2.11
TPSA70.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The IUPAC name of (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (CID 2028427) is (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.
What is the SMILES notation for (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The canonical SMILES for (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is Cc1ccsc1[C@@H]1N=C(N)Nc2[nH]c3ccccc3[n+]21.
What is the InChIKey of (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The InChIKey is OTNYPQCJSZPQSL-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H13N5S/c1-8-6-7-20-11(8)12-17-13(15)18-14-16-9-4-2-3-5-10(9)19(12)14/h2-7,12H,1H3,(H3,15,16,17,18)/p+1/t12-/m1/s1.
What are the key properties of (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
(4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine has a molecular weight of 284.37 g/mol, XLogP of 2.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is sourced from PubChem (CID 2028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).