N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide

C19H19ClN4O4S — CID 2898493

IUPACN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H19ClN4O4S/c20-16-12-14(24(26)27)6-7-17(16)22-8-10-23(11-9-22)19(29)21-18(25)13-28-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,25,29)
InChIKeyNWZUQUYYPWNOFX-UHFFFAOYSA-N
MW434.91 g/mol
LogP2.85
Rot. Bonds5

About N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide (PubChem CID 2898493) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
PubChem CID2898493
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H19ClN4O4S/c20-16-12-14(24(26)27)6-7-17(16)22-8-10-23(11-9-22)19(29)21-18(25)13-28-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,25,29)
InChIKeyNWZUQUYYPWNOFX-UHFFFAOYSA-N
XLogP2.85
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
CID 4218156
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
CID 5166914
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3317586
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3940079

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide (CID 2898493) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide?
The InChIKey is NWZUQUYYPWNOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c20-16-12-14(24(26)27)6-7-17(16)22-8-10-23(11-9-22)19(29)21-18(25)13-28-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,25,29).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide?
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide has a molecular weight of 434.91 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 2898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).