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

C18H17Cl2N3OS — CID 647514

IUPAC3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIInChI=1S/C18H17Cl2N3OS/c19-13-2-3-15(20)14(12-13)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
InChIKeyBCEZYKQVRQNKSZ-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.46
Rot. Bonds4

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

3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (PubChem CID 647514) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
PubChem CID647514
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIInChI=1S/C18H17Cl2N3OS/c19-13-2-3-15(20)14(12-13)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
InChIKeyBCEZYKQVRQNKSZ-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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Related Compounds

1-[5-(3-Chlorophenyl)furan-2-carbothioyl]piperidine
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
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
CID 59688861
[5-(2-Chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 722579

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile (CID 647514) is 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1.
What is the InChIKey of 3-[4-[5-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
The InChIKey is BCEZYKQVRQNKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c19-13-2-3-15(20)14(12-13)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-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile?
3-[4-[5-(2,5-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-(2,5-dichlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 647514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).