2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide

C12H18BrN5S — CID 63872814

IUPAC2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H18BrN5S/c1-2-10(11(14)19)17-3-5-18(6-4-17)12-15-7-9(13)8-16-12/h7-8,10H,2-6H2,1H3,(H2,14,19)
InChIKeyLSIUZGWILPAAPJ-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.43
Rot. Bonds4

About 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide

2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide (PubChem CID 63872814) has the molecular formula C12H18BrN5S and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
PubChem CID63872814
Molecular FormulaC12H18BrN5S
Molecular Weight344.28 g/mol
Exact Mass343.05
IUPAC Name2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H18BrN5S/c1-2-10(11(14)19)17-3-5-18(6-4-17)12-15-7-9(13)8-16-12/h7-8,10H,2-6H2,1H3,(H2,14,19)
InChIKeyLSIUZGWILPAAPJ-UHFFFAOYSA-N
XLogP1.43
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide (CID 63872814) is 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide?
The InChIKey is LSIUZGWILPAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5S/c1-2-10(11(14)19)17-3-5-18(6-4-17)12-15-7-9(13)8-16-12/h7-8,10H,2-6H2,1H3,(H2,14,19).
What are the key properties of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide?
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide has a molecular weight of 344.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63872814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).