5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide

C20H20BrClN4O4S — CID 17314197

IUPAC5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20BrClN4O4S/c1-12-10-13(21)11-14(18(12)30-2)19(27)23-20(31)25-8-6-24(7-9-25)17-15(22)4-3-5-16(17)26(28)29/h3-5,10-11H,6-9H2,1-2H3,(H,23,27,31)
InChIKeyJCQFPOSXISLFOV-UHFFFAOYSA-N
MW527.83 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17314197) has the molecular formula C20H20BrClN4O4S and a molecular weight of 527.83 g/mol. Its IUPAC name is 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17314197
Molecular FormulaC20H20BrClN4O4S
Molecular Weight527.83 g/mol
Exact Mass526.01
IUPAC Name5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20BrClN4O4S/c1-12-10-13(21)11-14(18(12)30-2)19(27)23-20(31)25-8-6-24(7-9-25)17-15(22)4-3-5-16(17)26(28)29/h3-5,10-11H,6-9H2,1-2H3,(H,23,27,31)
InChIKeyJCQFPOSXISLFOV-UHFFFAOYSA-N
XLogP4.16
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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]naphthalene-1-carboxamide
CID 21168581
2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 23097126
5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 43913812
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17177028
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 22778376
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
CID 17314108
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide (CID 17314197) is 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is JCQFPOSXISLFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O4S/c1-12-10-13(21)11-14(18(12)30-2)19(27)23-20(31)25-8-6-24(7-9-25)17-15(22)4-3-5-16(17)26(28)29/h3-5,10-11H,6-9H2,1-2H3,(H,23,27,31).
What are the key properties of 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 527.83 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17314197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).