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

C18H17FN4O3S — CID 2906396

IUPAC4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3S/c19-14-3-1-13(2-4-14)17(24)20-18(27)22-11-9-21(10-12-22)15-5-7-16(8-6-15)23(25)26/h1-8H,9-12H2,(H,20,24,27)
InChIKeyZKDWJLGSYKOOJD-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.57
Rot. Bonds3

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

4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2906396) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2906396
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3S/c19-14-3-1-13(2-4-14)17(24)20-18(27)22-11-9-21(10-12-22)15-5-7-16(8-6-15)23(25)26/h1-8H,9-12H2,(H,20,24,27)
InChIKeyZKDWJLGSYKOOJD-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-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 991048
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949
N-(3-fluorophenyl)-N'-(3-nitrobenzoyl)thiourea
CID 4644221
4-fluoro-N-({[4-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 884284

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 2906396) is 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is ZKDWJLGSYKOOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-14-3-1-13(2-4-14)17(24)20-18(27)22-11-9-21(10-12-22)15-5-7-16(8-6-15)23(25)26/h1-8H,9-12H2,(H,20,24,27).
What are the key properties of 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
4-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 4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2906396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).