5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide

C15H20BrN3O2S — CID 17353233

IUPAC5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCN(C)CC1
InChIInChI=1S/C15H20BrN3O2S/c1-3-21-13-5-4-11(16)10-12(13)14(20)17-15(22)19-8-6-18(2)7-9-19/h4-5,10H,3,6-9H2,1-2H3,(H,17,20,22)
InChIKeyFSPVSRMVPXMVII-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.11
Rot. Bonds3

About 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide

5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide (PubChem CID 17353233) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
PubChem CID17353233
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Name5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCN(C)CC1
InChIInChI=1S/C15H20BrN3O2S/c1-3-21-13-5-4-11(16)10-12(13)14(20)17-15(22)19-8-6-18(2)7-9-19/h4-5,10H,3,6-9H2,1-2H3,(H,17,20,22)
InChIKeyFSPVSRMVPXMVII-UHFFFAOYSA-N
XLogP2.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749
5-bromo-N-(4-methylpiperidine-1-carbothioyl)-2-propan-2-yloxybenzamide
CID 17051970
5-bromo-N-cyclopropyl-2-ethoxybenzamide
CID 135563587
2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045472
5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
CID 17352024
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044880
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
CID 17352064
5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide
CID 17051149
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide (CID 17353233) is 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)N1CCN(C)CC1.
What is the InChIKey of 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The InChIKey is FSPVSRMVPXMVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-3-21-13-5-4-11(16)10-12(13)14(20)17-15(22)19-8-6-18(2)7-9-19/h4-5,10H,3,6-9H2,1-2H3,(H,17,20,22).
What are the key properties of 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide has a molecular weight of 386.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 17353233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).