4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide

C23H21BrN4O4S — CID 17314108

IUPAC4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2ccccc2c1Br
InChIInChI=1S/C23H21BrN4O4S/c1-32-21-19(14-15-4-2-3-5-18(15)20(21)24)22(29)25-23(33)27-12-10-26(11-13-27)16-6-8-17(9-7-16)28(30)31/h2-9,14H,10-13H2,1H3,(H,25,29,33)
InChIKeyQVLSEFFIWOXXSC-UHFFFAOYSA-N
MW529.42 g/mol
LogP4.36
Rot. Bonds4

About 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide (PubChem CID 17314108) has the molecular formula C23H21BrN4O4S and a molecular weight of 529.42 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
PubChem CID17314108
Molecular FormulaC23H21BrN4O4S
Molecular Weight529.42 g/mol
Exact Mass528.05
IUPAC Name4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2ccccc2c1Br
InChIInChI=1S/C23H21BrN4O4S/c1-32-21-19(14-15-4-2-3-5-18(15)20(21)24)22(29)25-23(33)27-12-10-26(11-13-27)16-6-8-17(9-7-16)28(30)31/h2-9,14H,10-13H2,1H3,(H,25,29,33)
InChIKeyQVLSEFFIWOXXSC-UHFFFAOYSA-N
XLogP4.36
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.36
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

4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317864
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 17116482
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 21168863

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide?
The IUPAC name of 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide (CID 17314108) is 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide is COc1c(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide?
The InChIKey is QVLSEFFIWOXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4S/c1-32-21-19(14-15-4-2-3-5-18(15)20(21)24)22(29)25-23(33)27-12-10-26(11-13-27)16-6-8-17(9-7-16)28(30)31/h2-9,14H,10-13H2,1H3,(H,25,29,33).
What are the key properties of 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide?
4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17314108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).