[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione

C18H19N3O2S — CID 799309

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H19N3O2S/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(24)15-5-7-16(8-6-15)21(22)23/h2-8,13H,9-12H2,1H3
InChIKeyDNEJRDKDKMADQJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.40
Rot. Bonds3

About [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione

[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione (PubChem CID 799309) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione
PubChem CID799309
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H19N3O2S/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(24)15-5-7-16(8-6-15)21(22)23/h2-8,13H,9-12H2,1H3
InChIKeyDNEJRDKDKMADQJ-UHFFFAOYSA-N
XLogP3.40
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione (CID 799309) is [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione is Cc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione?
The InChIKey is DNEJRDKDKMADQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(24)15-5-7-16(8-6-15)21(22)23/h2-8,13H,9-12H2,1H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione?
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione has a molecular weight of 341.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione is sourced from PubChem (CID 799309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).