4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide

C13H20BrN5OS — CID 43076098

IUPAC4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H20BrN5OS/c1-20-8-2-3-15-13(21)19-6-4-18(5-7-19)12-16-9-11(14)10-17-12/h9-10H,2-8H2,1H3,(H,15,21)
InChIKeyHKKQZYCUAOSADL-UHFFFAOYSA-N
MW374.31 g/mol
LogP1.27
Rot. Bonds5

About 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide

4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 43076098) has the molecular formula C13H20BrN5OS and a molecular weight of 374.31 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID43076098
Molecular FormulaC13H20BrN5OS
Molecular Weight374.31 g/mol
Exact Mass373.06
IUPAC Name4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H20BrN5OS/c1-20-8-2-3-15-13(21)19-6-4-18(5-7-19)12-16-9-11(14)10-17-12/h9-10H,2-8H2,1H3,(H,15,21)
InChIKeyHKKQZYCUAOSADL-UHFFFAOYSA-N
XLogP1.27
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 43076098) is 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is HKKQZYCUAOSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5OS/c1-20-8-2-3-15-13(21)19-6-4-18(5-7-19)12-16-9-11(14)10-17-12/h9-10H,2-8H2,1H3,(H,15,21).
What are the key properties of 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 374.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 43076098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).