3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile

C18H17Cl2N3OS — CID 647949

IUPAC3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIInChI=1S/C18H17Cl2N3OS/c19-14-3-2-13(12-15(14)20)16-4-5-17(24-16)18(25)23-10-8-22(9-11-23)7-1-6-21/h2-5,12H,1,7-11H2
InChIKeyNHNZOBIYJCPFDL-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.46
Rot. Bonds4

About 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile

3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (PubChem CID 647949) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
PubChem CID647949
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIInChI=1S/C18H17Cl2N3OS/c19-14-3-2-13(12-15(14)20)16-4-5-17(24-16)18(25)23-10-8-22(9-11-23)7-1-6-21/h2-5,12H,1,7-11H2
InChIKeyNHNZOBIYJCPFDL-UHFFFAOYSA-N
XLogP4.46
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (CID 647949) is 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1.
What is the InChIKey of 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The InChIKey is NHNZOBIYJCPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c19-14-3-2-13(12-15(14)20)16-4-5-17(24-16)18(25)23-10-8-22(9-11-23)7-1-6-21/h2-5,12H,1,7-11H2.
What are the key properties of 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile has a molecular weight of 394.33 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,4-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 647949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).