5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide

C22H18BrClN4O3S — CID 21168581

IUPAC5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc2c(Br)cccc12
InChIInChI=1S/C22H18BrClN4O3S/c23-17-7-2-4-14-15(17)5-1-6-16(14)21(29)25-22(32)27-12-10-26(11-13-27)20-18(24)8-3-9-19(20)28(30)31/h1-9H,10-13H2,(H,25,29,32)
InChIKeyCJOFDKGDHWMTKJ-UHFFFAOYSA-N
MW533.84 g/mol
LogP5.00
Rot. Bonds3

About 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide

5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide (PubChem CID 21168581) has the molecular formula C22H18BrClN4O3S and a molecular weight of 533.84 g/mol. Its IUPAC name is 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide
PubChem CID21168581
Molecular FormulaC22H18BrClN4O3S
Molecular Weight533.84 g/mol
Exact Mass532.00
IUPAC Name5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc2c(Br)cccc12
InChIInChI=1S/C22H18BrClN4O3S/c23-17-7-2-4-14-15(17)5-1-6-16(14)21(29)25-22(32)27-12-10-26(11-13-27)20-18(24)8-3-9-19(20)28(30)31/h1-9H,10-13H2,(H,25,29,32)
InChIKeyCJOFDKGDHWMTKJ-UHFFFAOYSA-N
XLogP5.00
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.84
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 23097126
N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 22782308
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromonaphthalene-1-carboxamide
CID 17177061
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
5-bromo-N-(3-chloro-2-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 1254482
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
CID 2958691
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
4-(2-chloro-6-nitrophenyl)-1,4-thiazinane 1-oxide
CID 163241609
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide (CID 21168581) is 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide is O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide?
The InChIKey is CJOFDKGDHWMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4O3S/c23-17-7-2-4-14-15(17)5-1-6-16(14)21(29)25-22(32)27-12-10-26(11-13-27)20-18(24)8-3-9-19(20)28(30)31/h1-9H,10-13H2,(H,25,29,32).
What are the key properties of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide?
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide has a molecular weight of 533.84 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 21168581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).