2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C18H17FN4O3S — CID 2906400

IUPAC2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1F
InChIInChI=1S/C18H17FN4O3S/c19-16-4-2-1-3-15(16)17(24)20-18(27)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(25)26/h1-8H,9-12H2,(H,20,24,27)
InChIKeySNQAKAAOOHBMCV-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.57
Rot. Bonds3

About 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2906400) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2906400
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1F
InChIInChI=1S/C18H17FN4O3S/c19-16-4-2-1-3-15(16)17(24)20-18(27)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(25)26/h1-8H,9-12H2,(H,20,24,27)
InChIKeySNQAKAAOOHBMCV-UHFFFAOYSA-N
XLogP2.57
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
CID 17314108
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 2906400) is 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is SNQAKAAOOHBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-16-4-2-1-3-15(16)17(24)20-18(27)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(25)26/h1-8H,9-12H2,(H,20,24,27).
What are the key properties of 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 388.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).