(4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone

C14H16N2OS — CID 3347949

IUPAC(4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
SMILESCCC1NC(=S)NC(C)=C1C(=O)c1ccccc1
InChIInChI=1S/C14H16N2OS/c1-3-11-12(9(2)15-14(18)16-11)13(17)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H2,15,16,18)
InChIKeyNUIAYYIPBYCJGE-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.40
Rot. Bonds3

About (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone

(4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone (PubChem CID 3347949) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
PubChem CID3347949
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
SMILESCCC1NC(=S)NC(C)=C1C(=O)c1ccccc1
InChIInChI=1S/C14H16N2OS/c1-3-11-12(9(2)15-14(18)16-11)13(17)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H2,15,16,18)
InChIKeyNUIAYYIPBYCJGE-UHFFFAOYSA-N
XLogP2.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The IUPAC name of (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone (CID 3347949) is (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone.
What is the SMILES notation for (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The canonical SMILES for (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone is CCC1NC(=S)NC(C)=C1C(=O)c1ccccc1.
What is the InChIKey of (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The InChIKey is NUIAYYIPBYCJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-3-11-12(9(2)15-14(18)16-11)13(17)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H2,15,16,18).
What are the key properties of (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
(4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone has a molecular weight of 260.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone is sourced from PubChem (CID 3347949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).