3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide

C14H18BrN3O2S — CID 1015624

IUPAC3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C14H18BrN3O2S/c1-17-5-7-18(8-6-17)14(21)16-13(19)10-3-4-12(20-2)11(15)9-10/h3-4,9H,5-8H2,1-2H3,(H,16,19,21)
InChIKeyAUFWYSRMTTXDRU-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.72
Rot. Bonds2

About 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide

3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide (PubChem CID 1015624) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
PubChem CID1015624
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C14H18BrN3O2S/c1-17-5-7-18(8-6-17)14(21)16-13(19)10-3-4-12(20-2)11(15)9-10/h3-4,9H,5-8H2,1-2H3,(H,16,19,21)
InChIKeyAUFWYSRMTTXDRU-UHFFFAOYSA-N
XLogP1.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide (CID 1015624) is 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The InChIKey is AUFWYSRMTTXDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-17-5-7-18(8-6-17)14(21)16-13(19)10-3-4-12(20-2)11(15)9-10/h3-4,9H,5-8H2,1-2H3,(H,16,19,21).
What are the key properties of 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide has a molecular weight of 372.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 1015624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).