1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C16H19N3OS — CID 892486

IUPAC1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S
InChIInChI=1S/C16H19N3OS/c1-4-19-11(2)14(12(3)20)15(18-16(19)21)17-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21)
InChIKeyDJEKBHPIXFUTHY-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 892486) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID892486
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S
InChIInChI=1S/C16H19N3OS/c1-4-19-11(2)14(12(3)20)15(18-16(19)21)17-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21)
InChIKeyDJEKBHPIXFUTHY-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-Benzyl-4-(4-benzyl-1-piperazinyl)-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1226365
1-[1-Benzyl-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1349070
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
1-(1-Benzyl-6-methyl-4-morpholin-4-yl-2-thioxo-1,2-dihydropyrimidin-5-yl)ethanone
CID 2883135
1-(4-Amino-2-phenyl-6-thioxo-1,6-dihydropyrimidin-5-yl)ethanone
CID 3244599
1-[2-Phenyl-4-(1-pyrrolidinyl)-6-thioxo-1,6-dihydro-5-pyrimidinyl]ethanone
CID 691299
1-{4-[4-(Diphenylmethyl)-1-piperazinyl]-1-ethyl-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 2192054
1-[4-(4-Methylpiperazin-1-yl)-2-phenyl-6-thioxo-1,6-dihydropyrimidin-5-yl]ethanone
CID 4002880
1-(4-Methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone
CID 2745800
Ethanone, 1-(4-butylamino-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl)-
CID 1826779
1-[6-Methyl-1-phenyl-4-(propylamino)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 2192094
1-(1-Benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 880829

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 892486) is 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S.
What is the InChIKey of 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is DJEKBHPIXFUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-4-19-11(2)14(12(3)20)15(18-16(19)21)17-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21).
What are the key properties of 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 301.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-1-ethyl-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 892486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).