CAS 952183-05-0|5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one|5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-dihydropyrimidin-4-one|5-[(4-Methylpiperaz...

General Information

Structure

Molecular Formula

C₁₀H₁₆N₄OS

Molecular Mass

240.32524

Exact Mass

240.10448215

Charge

InChI

InChI=1S/C10H16N4OS/c1-13-2-4-14(5-3-13)7-8-6-11-10(16)12-9(8)15/h6H,2-5,7H2,1H3,(H2,11,12,15,16)

InChIKey

SBUDEXBPTXYYHW-UHFFFAOYSA-N

Canonic Smiles

CN1CCN(CC1)Cc1c[nH]c(=S)[nH]c1=O

Isomeric Smiles

[nH]1c(=O)c(c[nH]c1=S)CN1CCN(CC1)C

Calculated Properties

JChem

Acid pKa

7.8119946

H Acceptors

H Donor

LogD (pH = 5.5)

-2.998084

LogD (pH = 7.4)

-1.3202142

Log P

-1.0490832

Molar Refractivity

67.8689

Polarizability

26.287308

Polar Surface Area

47.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-dihydropyrimidin-4-one

IUPAC name

5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

Synonyms

5-[(4-Methylpiperazino)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone1-Methyl-4-[(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperazine5-[(4-Methylpiperazin-1-yl)methyl]-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine2,3-Dihydro-5-[(4-Methylpiperazin-1-yl)methyl]-2-thioxopyrimidin-4(1H)-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers