N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C17H19N5O3S — CID 2955141

IUPACN-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19N5O3S/c1-25-15-12-13(22(23)24)5-6-14(15)19-17(26)21-10-8-20(9-11-21)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3,(H,19,26)
InChIKeyGIFJBZSENHYFJU-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.52
Rot. Bonds4

About N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 2955141) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID2955141
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19N5O3S/c1-25-15-12-13(22(23)24)5-6-14(15)19-17(26)21-10-8-20(9-11-21)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3,(H,19,26)
InChIKeyGIFJBZSENHYFJU-UHFFFAOYSA-N
XLogP2.52
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 2955141) is N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is GIFJBZSENHYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-25-15-12-13(22(23)24)5-6-14(15)19-17(26)21-10-8-20(9-11-21)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3,(H,19,26).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 373.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2955141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).