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

C18H18ClN3OS — CID 2291818

IUPAC3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C18H18ClN3OS/c19-15-4-1-3-14(13-15)16-5-6-17(23-16)18(24)22-11-9-21(10-12-22)8-2-7-20/h1,3-6,13H,2,8-12H2
InChIKeyLPEFEKJCIUQBRO-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.81
Rot. Bonds4

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

3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (PubChem CID 2291818) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
PubChem CID2291818
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C18H18ClN3OS/c19-15-4-1-3-14(13-15)16-5-6-17(23-16)18(24)22-11-9-21(10-12-22)8-2-7-20/h1,3-6,13H,2,8-12H2
InChIKeyLPEFEKJCIUQBRO-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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Related Compounds

[5-(3-Chlorophenyl)furan-2-yl](piperidin-1-yl)methanethione
CID 741694
(5-(2,4-Dichlorophenyl)furan-2-yl)(pyrrolidin-1-yl)methanethione
CID 936298
1-{[5-(4-Chlorophenyl)-2-furyl]methyl}piperidine
CID 782099
[5-(3,4-Dichlorophenyl)furan-2-yl]-morpholin-4-ylmethanethione
CID 947873
[5-(2,5-Dichlorophenyl)furan-2-yl]-(4-methylpiperazin-1-yl)methanethione
CID 3588620
3-[4-[5-(3,4-Dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
CID 647949
3-(4-(5-(4-Chlorophenyl)furan-2-carbonothioyl)piperazin-1-yl)propanenitrile
CID 650965
(5-(2,4-Dichlorophenyl)furan-2-yl)(4-methylpiperidin-1-yl)methanethione
CID 2018906
[5-(2,5-Dichloro-phenyl)-furan-2-yl]-piperidin-1-yl-methanethione
CID 786412
1-{[5-(4-Chlorophenyl)-2-furyl]carbonothioyl}piperidine
CID 796821
[5-(2-Chlorophenyl)furan-2-yl](piperidin-1-yl)methanethione
CID 722579
3-(4-(5-(2,5-Dichlorophenyl)furan-2-carbonothioyl)piperazin-1-yl)propanenitrile
CID 647514

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (CID 2291818) is 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1.
What is the InChIKey of 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The InChIKey is LPEFEKJCIUQBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c19-15-4-1-3-14(13-15)16-5-6-17(23-16)18(24)22-11-9-21(10-12-22)8-2-7-20/h1,3-6,13H,2,8-12H2.
What are the key properties of 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
3-[4-[5-(3-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-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 2291818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).