[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione

C22H21ClN2OS — CID 16957260

IUPAC[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESCc1ccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)cc1Cl
InChIInChI=1S/C22H21ClN2OS/c1-16-7-8-17(15-19(16)23)20-9-10-21(26-20)22(27)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3
InChIKeyXHUKUYQYDBOORP-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.41
Rot. Bonds3

About [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione

[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 16957260) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
PubChem CID16957260
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC Name[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESCc1ccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)cc1Cl
InChIInChI=1S/C22H21ClN2OS/c1-16-7-8-17(15-19(16)23)20-9-10-21(26-20)22(27)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3
InChIKeyXHUKUYQYDBOORP-UHFFFAOYSA-N
XLogP5.41
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418684
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17317391
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418434
[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
5-(3-chloro-4-methylphenyl)furan-2-carbothioamide
CID 82119574
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
CID 126210364
[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126200993

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (CID 16957260) is [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is Cc1ccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is XHUKUYQYDBOORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c1-16-7-8-17(15-19(16)23)20-9-10-21(26-20)22(27)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3.
What are the key properties of [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 396.94 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 16957260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).