2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide

C12H15BrN4OS — CID 63336421

IUPAC2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H15BrN4OS/c13-9-1-2-10(15-7-9)12(18)17-5-3-16(4-6-17)8-11(14)19/h1-2,7H,3-6,8H2,(H2,14,19)
InChIKeyKDFLHYCSCQVJEP-UHFFFAOYSA-N
MW343.25 g/mol
LogP0.89
Rot. Bonds3

About 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide

2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336421) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID63336421
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H15BrN4OS/c13-9-1-2-10(15-7-9)12(18)17-5-3-16(4-6-17)8-11(14)19/h1-2,7H,3-6,8H2,(H2,14,19)
InChIKeyKDFLHYCSCQVJEP-UHFFFAOYSA-N
XLogP0.89
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 50.89
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

(5-bromo-2-pyridinyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 62953905
(5-bromo-2-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62952392
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
(5-bromo-2-pyridinyl)-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 68626889
2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide
CID 55203104
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 55200605
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337357
8-azaspiro[4.5]decan-8-yl-(5-bromo-2-pyridinyl)methanone
CID 63161313
(5-bromo-2-pyridinyl)-(4-ethoxypiperidin-1-yl)methanone
CID 62954265
2-[4-(5-aminopyridine-2-carbonyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 81311913
2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
CID 64948717
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62959741

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide (CID 63336421) is 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is KDFLHYCSCQVJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c13-9-1-2-10(15-7-9)12(18)17-5-3-16(4-6-17)8-11(14)19/h1-2,7H,3-6,8H2,(H2,14,19).
What are the key properties of 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 343.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).