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

C22H21N3O3S — CID 1180953

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIInChI=1S/C22H21N3O3S/c1-16-5-4-6-17(15-16)23-11-13-24(14-12-23)22(29)21-10-9-20(28-21)18-7-2-3-8-19(18)25(26)27/h2-10,15H,11-14H2,1H3
InChIKeyOWTWZYKWGCTZMB-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.66
Rot. Bonds4

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

[4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione (PubChem CID 1180953) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione
PubChem CID1180953
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIInChI=1S/C22H21N3O3S/c1-16-5-4-6-17(15-16)23-11-13-24(14-12-23)22(29)21-10-9-20(28-21)18-7-2-3-8-19(18)25(26)27/h2-10,15H,11-14H2,1H3
InChIKeyOWTWZYKWGCTZMB-UHFFFAOYSA-N
XLogP4.66
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.66
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

1-(2,3-Dimethylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 1377281
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711
(4-Methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
CID 931663
1-{[5-(3-Nitrophenyl)-2-furyl]methyl}-4-phenylpiperazine
CID 1375742
[5-(2-Nitrophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
CID 1540853
N-[4-(4-morpholinyl)phenyl]-5-(2-nitrophenyl)-2-furancarboxamide
CID 1363548
Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione
CID 723068
1-(2-Methoxyphenyl)-4-{[5-(2-nitrophenyl)-2-furyl]methyl}piperazine
CID 1375626
1-{[5-(2-Nitrophenyl)-2-furyl]methyl}-4-phenylpiperazine
CID 1375694
[4-(2-Methylphenyl)piperazin-1-yl]-[5-(3-nitrophenyl)furan-2-yl]methanethione
CID 3679607
1-{[5-(3-Nitrophenyl)-2-furyl]methyl}piperidine
CID 782314
(5-(2-Nitrophenyl)furan-2-yl)(piperidin-1-yl)methanethione
CID 1527243

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione (CID 1180953) is [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione is Cc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione?
The InChIKey is OWTWZYKWGCTZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-5-4-6-17(15-16)23-11-13-24(14-12-23)22(29)21-10-9-20(28-21)18-7-2-3-8-19(18)25(26)27/h2-10,15H,11-14H2,1H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione?
[4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione has a molecular weight of 407.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione is sourced from PubChem (CID 1180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).