[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione

C22H20ClN3O3S — CID 23877091

IUPAC[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CC1
InChIInChI=1S/C22H20ClN3O3S/c1-15-4-2-3-5-18(15)24-10-12-25(13-11-24)22(30)21-9-8-20(29-21)17-7-6-16(23)14-19(17)26(27)28/h2-9,14H,10-13H2,1H3
InChIKeyACXGOZUNSGKTCZ-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.31
Rot. Bonds4

About [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione

[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione (PubChem CID 23877091) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
PubChem CID23877091
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CC1
InChIInChI=1S/C22H20ClN3O3S/c1-15-4-2-3-5-18(15)24-10-12-25(13-11-24)22(30)21-9-8-20(29-21)17-7-6-16(23)14-19(17)26(27)28/h2-9,14H,10-13H2,1H3
InChIKeyACXGOZUNSGKTCZ-UHFFFAOYSA-N
XLogP5.31
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.31
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'}

Analyze [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione
CID 3548019
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17091567
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
CID 91689696
5-(4-chloro-2-nitrophenyl)-N-phenylfuran-2-carboxamide
CID 2986929
1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
CID 101497321
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418434
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17091568
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025
5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 17314142
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17092844

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The IUPAC name of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione (CID 23877091) is [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The canonical SMILES for [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione is Cc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CC1.
What is the InChIKey of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The InChIKey is ACXGOZUNSGKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-15-4-2-3-5-18(15)24-10-12-25(13-11-24)22(30)21-9-8-20(29-21)17-7-6-16(23)14-19(17)26(27)28/h2-9,14H,10-13H2,1H3.
What are the key properties of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione has a molecular weight of 441.94 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 23877091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).