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

C19H24N4OS — CID 1345918

IUPAC1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
InChIInChI=1S/C19H24N4OS/c1-4-23-14(2)17(15(3)24)18(20-19(23)25)22-12-10-21(11-13-22)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
InChIKeyRTDIDWVVPJYUCA-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.47
Rot. Bonds4

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

1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1345918) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1345918
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
InChIInChI=1S/C19H24N4OS/c1-4-23-14(2)17(15(3)24)18(20-19(23)25)22-12-10-21(11-13-22)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
InChIKeyRTDIDWVVPJYUCA-UHFFFAOYSA-N
XLogP3.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1345918) is 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S.
What is the InChIKey of 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is RTDIDWVVPJYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-4-23-14(2)17(15(3)24)18(20-19(23)25)22-12-10-21(11-13-22)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3.
What are the key properties of 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 356.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1345918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).