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

C16H13N5OS — CID 155142211

IUPAC3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1=NN/C(=N/c2ccccc2)SC1
InChIInChI=1S/C16H13N5OS/c22-16-18-12-8-4-5-9-13(12)21(16)14-10-23-15(20-19-14)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)(H,18,22)
InChIKeyQKQFKISSSQGDBZ-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.52
Rot. Bonds1

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

3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one (PubChem CID 155142211) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one
PubChem CID155142211
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1=NN/C(=N/c2ccccc2)SC1
InChIInChI=1S/C16H13N5OS/c22-16-18-12-8-4-5-9-13(12)21(16)14-10-23-15(20-19-14)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)(H,18,22)
InChIKeyQKQFKISSSQGDBZ-UHFFFAOYSA-N
XLogP2.52
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one (CID 155142211) is 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1=NN/C(=N/c2ccccc2)SC1.
What is the InChIKey of 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one?
The InChIKey is QKQFKISSSQGDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c22-16-18-12-8-4-5-9-13(12)21(16)14-10-23-15(20-19-14)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)(H,18,22).
What are the key properties of 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one?
3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one has a molecular weight of 323.38 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 155142211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).