3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C18H16BrClN4O3S — CID 2899857

IUPAC3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(Br)c1
InChIInChI=1S/C18H16BrClN4O3S/c19-13-3-1-2-12(10-13)17(25)21-18(28)23-8-6-22(7-9-23)16-5-4-14(24(26)27)11-15(16)20/h1-5,10-11H,6-9H2,(H,21,25,28)
InChIKeyXPZWFNCOUAUEMW-UHFFFAOYSA-N
MW483.78 g/mol
LogP3.85
Rot. Bonds3

About 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2899857) has the molecular formula C18H16BrClN4O3S and a molecular weight of 483.78 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2899857
Molecular FormulaC18H16BrClN4O3S
Molecular Weight483.78 g/mol
Exact Mass481.98
IUPAC Name3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(Br)c1
InChIInChI=1S/C18H16BrClN4O3S/c19-13-3-1-2-12(10-13)17(25)21-18(28)23-8-6-22(7-9-23)16-5-4-14(24(26)27)11-15(16)20/h1-5,10-11H,6-9H2,(H,21,25,28)
InChIKeyXPZWFNCOUAUEMW-UHFFFAOYSA-N
XLogP3.85
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.78
LogP ≤ 53.85
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-(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-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3940079
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3317586
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]-2-phenoxyacetamide
CID 2898493
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 2899857) is 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is XPZWFNCOUAUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O3S/c19-13-3-1-2-12(10-13)17(25)21-18(28)23-8-6-22(7-9-23)16-5-4-14(24(26)27)11-15(16)20/h1-5,10-11H,6-9H2,(H,21,25,28).
What are the key properties of 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 483.78 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2899857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).