2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile

C16H21N5OS — CID 139601843

IUPAC2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCN(C)Cc1ccc(CSCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C16H21N5OS/c1-20(2)11-14-3-4-15(22-14)12-23-8-7-21-6-5-19-16(21)13(9-17)10-18/h3-4,19H,5-8,11-12H2,1-2H3
InChIKeyBRHHJNDFNKGNSF-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.74
Rot. Bonds7

About 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 139601843) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID139601843
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCN(C)Cc1ccc(CSCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C16H21N5OS/c1-20(2)11-14-3-4-15(22-14)12-23-8-7-21-6-5-19-16(21)13(9-17)10-18/h3-4,19H,5-8,11-12H2,1-2H3
InChIKeyBRHHJNDFNKGNSF-UHFFFAOYSA-N
XLogP1.74
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 139601843) is 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile is CN(C)Cc1ccc(CSCCN2CCNC2=C(C#N)C#N)o1.
What is the InChIKey of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is BRHHJNDFNKGNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-20(2)11-14-3-4-15(22-14)12-23-8-7-21-6-5-19-16(21)13(9-17)10-18/h3-4,19H,5-8,11-12H2,1-2H3.
What are the key properties of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 331.44 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 139601843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).