[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione

C21H18ClN3O3S — CID 3548019

IUPAC[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione
SMILESO=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C21H18ClN3O3S/c22-16-5-3-4-15(14-16)19-8-9-20(28-19)21(29)24-12-10-23(11-13-24)17-6-1-2-7-18(17)25(26)27/h1-9,14H,10-13H2
InChIKeyDQJVNTLNXBJINX-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.01
Rot. Bonds4

About [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione

[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione (PubChem CID 3548019) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione
PubChem CID3548019
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione
SMILESO=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C21H18ClN3O3S/c22-16-5-3-4-15(14-16)19-8-9-20(28-19)21(29)24-12-10-23(11-13-24)17-6-1-2-7-18(17)25(26)27/h1-9,14H,10-13H2
InChIKeyDQJVNTLNXBJINX-UHFFFAOYSA-N
XLogP5.01
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 3333747
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 23877091
[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 741694
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 9146078
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117874
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
5-(3-chlorophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22780800
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17111808
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17111809

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione?
The IUPAC name of [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione (CID 3548019) is [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione?
The canonical SMILES for [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione is O=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1.
What is the InChIKey of [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione?
The InChIKey is DQJVNTLNXBJINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-16-5-3-4-15(14-16)19-8-9-20(28-19)21(29)24-12-10-23(11-13-24)17-6-1-2-7-18(17)25(26)27/h1-9,14H,10-13H2.
What are the key properties of [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione?
[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione has a molecular weight of 427.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 3548019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).