4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile

C22H27N5S — CID 56503478

IUPAC4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile
SMILESCCn1c(=S)n(CN(CCN(C)C)Cc2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C22H27N5S/c1-4-26-20-7-5-6-8-21(20)27(22(26)28)17-25(14-13-24(2)3)16-19-11-9-18(15-23)10-12-19/h5-12H,4,13-14,16-17H2,1-3H3
InChIKeyHPRYZFDUOFDYKQ-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.09
Rot. Bonds8

About 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile

4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile (PubChem CID 56503478) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile
PubChem CID56503478
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile
SMILESCCn1c(=S)n(CN(CCN(C)C)Cc2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C22H27N5S/c1-4-26-20-7-5-6-8-21(20)27(22(26)28)17-25(14-13-24(2)3)16-19-11-9-18(15-23)10-12-19/h5-12H,4,13-14,16-17H2,1-3H3
InChIKeyHPRYZFDUOFDYKQ-UHFFFAOYSA-N
XLogP4.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione
CID 130366702
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile
CID 47060640
4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 46481974
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
1-amino-3-ethylbenzimidazole-2-thione
CID 827917
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile (CID 56503478) is 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile is CCn1c(=S)n(CN(CCN(C)C)Cc2ccc(C#N)cc2)c2ccccc21.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is HPRYZFDUOFDYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-4-26-20-7-5-6-8-21(20)27(22(26)28)17-25(14-13-24(2)3)16-19-11-9-18(15-23)10-12-19/h5-12H,4,13-14,16-17H2,1-3H3.
What are the key properties of 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile?
4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 393.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 56503478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).