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

C18H14N6OS — CID 139311228

IUPAC3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile
SMILESN#Cc1cccc(C/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIInChI=1S/C18H14N6OS/c19-8-11-2-1-3-12(6-11)9-20-18-24-23-16(10-26-18)13-4-5-14-15(7-13)22-17(25)21-14/h1-7H,9-10H2,(H,20,24)(H2,21,22,25)
InChIKeyOFXKBOCPVLEEQO-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.32
Rot. Bonds3

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

3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile (PubChem CID 139311228) has the molecular formula C18H14N6OS and a molecular weight of 362.42 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]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile
PubChem CID139311228
Molecular FormulaC18H14N6OS
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Name3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile
SMILESN#Cc1cccc(C/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIInChI=1S/C18H14N6OS/c19-8-11-2-1-3-12(6-11)9-20-18-24-23-16(10-26-18)13-4-5-14-15(7-13)22-17(25)21-14/h1-7H,9-10H2,(H,20,24)(H2,21,22,25)
InChIKeyOFXKBOCPVLEEQO-UHFFFAOYSA-N
XLogP2.32
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]methyl]benzonitrile?
The IUPAC name of 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile (CID 139311228) is 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]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]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile is N#Cc1cccc(C/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]methyl]benzonitrile?
The InChIKey is OFXKBOCPVLEEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS/c19-8-11-2-1-3-12(6-11)9-20-18-24-23-16(10-26-18)13-4-5-14-15(7-13)22-17(25)21-14/h1-7H,9-10H2,(H,20,24)(H2,21,22,25).
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]methyl]benzonitrile?
3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzonitrile has a molecular weight of 362.42 g/mol, XLogP of 2.32, 3 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]methyl]benzonitrile is sourced from PubChem (CID 139311228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).