5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride

C12H13ClN4OS — CID 139654914

IUPAC5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride
SMILESCc1cc2nc(C3=NNC(=O)SC3)[nH]c2cc1C.Cl
InChIInChI=1S/C12H12N4OS.ClH/c1-6-3-8-9(4-7(6)2)14-11(13-8)10-5-18-12(17)16-15-10;/h3-4H,5H2,1-2H3,(H,13,14)(H,16,17);1H
InChIKeyHMNTYDHGCWFJMR-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.76
Rot. Bonds1

About 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride

5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride (PubChem CID 139654914) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride.

Molecular Properties

Compound Name5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride
PubChem CID139654914
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride
SMILESCc1cc2nc(C3=NNC(=O)SC3)[nH]c2cc1C.Cl
InChIInChI=1S/C12H12N4OS.ClH/c1-6-3-8-9(4-7(6)2)14-11(13-8)10-5-18-12(17)16-15-10;/h3-4H,5H2,1-2H3,(H,13,14)(H,16,17);1H
InChIKeyHMNTYDHGCWFJMR-UHFFFAOYSA-N
XLogP2.76
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride?
The IUPAC name of 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride (CID 139654914) is 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride.
What is the SMILES notation for 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride?
The canonical SMILES for 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride is Cc1cc2nc(C3=NNC(=O)SC3)[nH]c2cc1C.Cl.
What is the InChIKey of 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride?
The InChIKey is HMNTYDHGCWFJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS.ClH/c1-6-3-8-9(4-7(6)2)14-11(13-8)10-5-18-12(17)16-15-10;/h3-4H,5H2,1-2H3,(H,13,14)(H,16,17);1H.
What are the key properties of 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride?
5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride has a molecular weight of 296.78 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one;hydrochloride is sourced from PubChem (CID 139654914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).