3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide

C14H18BrN3OS — CID 2396882

IUPAC3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide
SMILESCCN1CCN(C(=S)NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3OS/c1-2-17-6-8-18(9-7-17)14(20)16-13(19)11-4-3-5-12(15)10-11/h3-5,10H,2,6-9H2,1H3,(H,16,19,20)
InChIKeyMVWRFKCTIHDVHJ-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.10
Rot. Bonds2

About 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide

3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide (PubChem CID 2396882) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide
PubChem CID2396882
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide
SMILESCCN1CCN(C(=S)NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3OS/c1-2-17-6-8-18(9-7-17)14(20)16-13(19)11-4-3-5-12(15)10-11/h3-5,10H,2,6-9H2,1H3,(H,16,19,20)
InChIKeyMVWRFKCTIHDVHJ-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(4-ethylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide (CID 2396882) is 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide is CCN1CCN(C(=S)NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide?
The InChIKey is MVWRFKCTIHDVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-2-17-6-8-18(9-7-17)14(20)16-13(19)11-4-3-5-12(15)10-11/h3-5,10H,2,6-9H2,1H3,(H,16,19,20).
What are the key properties of 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide?
3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide has a molecular weight of 356.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-ethylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 2396882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).