[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite

C9H12Cl2N4S — CID 139707229

IUPAC[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite
SMILESCN1CCN(c2ncnc(Cl)c2SCl)CC1
InChIInChI=1S/C9H12Cl2N4S/c1-14-2-4-15(5-3-14)9-7(16-11)8(10)12-6-13-9/h6H,2-5H2,1H3
InChIKeyLOMZOARGCQWBJT-UHFFFAOYSA-N
MW279.20 g/mol
LogP2.13
Rot. Bonds2

About [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite

[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite (PubChem CID 139707229) has the molecular formula C9H12Cl2N4S and a molecular weight of 279.20 g/mol. Its IUPAC name is [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite.

Molecular Properties

Compound Name[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite
PubChem CID139707229
Molecular FormulaC9H12Cl2N4S
Molecular Weight279.20 g/mol
Exact Mass278.02
IUPAC Name[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite
SMILESCN1CCN(c2ncnc(Cl)c2SCl)CC1
InChIInChI=1S/C9H12Cl2N4S/c1-14-2-4-15(5-3-14)9-7(16-11)8(10)12-6-13-9/h6H,2-5H2,1H3
InChIKeyLOMZOARGCQWBJT-UHFFFAOYSA-N
XLogP2.13
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite?
The IUPAC name of [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite (CID 139707229) is [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite.
What is the SMILES notation for [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite?
The canonical SMILES for [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite is CN1CCN(c2ncnc(Cl)c2SCl)CC1.
What is the InChIKey of [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite?
The InChIKey is LOMZOARGCQWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N4S/c1-14-2-4-15(5-3-14)9-7(16-11)8(10)12-6-13-9/h6H,2-5H2,1H3.
What are the key properties of [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite?
[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite has a molecular weight of 279.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl] thiohypochlorite is sourced from PubChem (CID 139707229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).