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

C16H17N3O3S — CID 931663

IUPAC(4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
SMILESCN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIInChI=1S/C16H17N3O3S/c1-17-7-9-18(10-8-17)16(23)15-6-5-14(22-15)12-3-2-4-13(11-12)19(20)21/h2-6,11H,7-10H2,1H3
InChIKeyJNCYVQMJFZNWNC-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.78
Rot. Bonds3

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

(4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione (PubChem CID 931663) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
PubChem CID931663
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
SMILESCN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIInChI=1S/C16H17N3O3S/c1-17-7-9-18(10-8-17)16(23)15-6-5-14(22-15)12-3-2-4-13(11-12)19(20)21/h2-6,11H,7-10H2,1H3
InChIKeyJNCYVQMJFZNWNC-UHFFFAOYSA-N
XLogP2.78
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione (CID 931663) is (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione is CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione?
The InChIKey is JNCYVQMJFZNWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-17-7-9-18(10-8-17)16(23)15-6-5-14(22-15)12-3-2-4-13(11-12)19(20)21/h2-6,11H,7-10H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione?
(4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione has a molecular weight of 331.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione is sourced from PubChem (CID 931663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).