1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C15H20N4S — CID 104718345

IUPAC1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCN(CC)CC(C)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H20N4S/c1-4-18(5-2)10-11(3)19-13-8-6-7-12(9-16)14(13)17-15(19)20/h6-8,11H,4-5,10H2,1-3H3,(H,17,20)
InChIKeyLCIVHXQHWAEETP-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.47
Rot. Bonds5

About 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718345) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718345
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCN(CC)CC(C)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H20N4S/c1-4-18(5-2)10-11(3)19-13-8-6-7-12(9-16)14(13)17-15(19)20/h6-8,11H,4-5,10H2,1-3H3,(H,17,20)
InChIKeyLCIVHXQHWAEETP-UHFFFAOYSA-N
XLogP3.47
TPSA47.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718438
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
1-(1-cyclopentylethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718425
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104718558
1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718479

Frequently Asked Questions

What is the IUPAC name of 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718345) is 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CCN(CC)CC(C)n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is LCIVHXQHWAEETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-4-18(5-2)10-11(3)19-13-8-6-7-12(9-16)14(13)17-15(19)20/h6-8,11H,4-5,10H2,1-3H3,(H,17,20).
What are the key properties of 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 288.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).