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

C18H18ClN3OS — CID 650965

IUPAC3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C18H18ClN3OS/c19-15-4-2-14(3-5-15)16-6-7-17(23-16)18(24)22-12-10-21(11-13-22)9-1-8-20/h2-7H,1,9-13H2
InChIKeyGCWHRYFPPMYIMH-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.81
Rot. Bonds4

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

3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (PubChem CID 650965) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
PubChem CID650965
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C18H18ClN3OS/c19-15-4-2-14(3-5-15)16-6-7-17(23-16)18(24)22-12-10-21(11-13-22)9-1-8-20/h2-7H,1,9-13H2
InChIKeyGCWHRYFPPMYIMH-UHFFFAOYSA-N
XLogP3.81
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.81
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-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (CID 650965) is 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The InChIKey is GCWHRYFPPMYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c19-15-4-2-14(3-5-15)16-6-7-17(23-16)18(24)22-12-10-21(11-13-22)9-1-8-20/h2-7H,1,9-13H2.
What are the key properties of 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile has a molecular weight of 359.88 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 650965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).