3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile

C17H12N6OS — CID 139310859

IUPAC3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile
SMILESN#Cc1cccc(/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIInChI=1S/C17H12N6OS/c18-8-10-2-1-3-12(6-10)19-17-23-22-15(9-25-17)11-4-5-13-14(7-11)21-16(24)20-13/h1-7H,9H2,(H,19,23)(H2,20,21,24)
InChIKeyDCNKXLRSDASBIK-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.46
Rot. Bonds2

About 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile

3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile (PubChem CID 139310859) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile
PubChem CID139310859
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile
SMILESN#Cc1cccc(/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIInChI=1S/C17H12N6OS/c18-8-10-2-1-3-12(6-10)19-17-23-22-15(9-25-17)11-4-5-13-14(7-11)21-16(24)20-13/h1-7H,9H2,(H,19,23)(H2,20,21,24)
InChIKeyDCNKXLRSDASBIK-UHFFFAOYSA-N
XLogP2.46
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
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-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile?
The IUPAC name of 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile (CID 139310859) is 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile is N#Cc1cccc(/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1.
What is the InChIKey of 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile?
The InChIKey is DCNKXLRSDASBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c18-8-10-2-1-3-12(6-10)19-17-23-22-15(9-25-17)11-4-5-13-14(7-11)21-16(24)20-13/h1-7H,9H2,(H,19,23)(H2,20,21,24).
What are the key properties of 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile?
3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile has a molecular weight of 348.39 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 139310859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).