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

C18H16N2OS — CID 5147839

IUPAC(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C18H16N2OS/c1-12-15(17(21)14-10-6-3-7-11-14)16(20-18(22)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,22)
InChIKeyBDBZXKWADBGAHN-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.36
Rot. Bonds3

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

(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone (PubChem CID 5147839) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
PubChem CID5147839
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C18H16N2OS/c1-12-15(17(21)14-10-6-3-7-11-14)16(20-18(22)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,22)
InChIKeyBDBZXKWADBGAHN-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.36
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 (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The IUPAC name of (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone (CID 5147839) is (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone.
What is the SMILES notation for (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The canonical SMILES for (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1.
What is the InChIKey of (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The InChIKey is BDBZXKWADBGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-12-15(17(21)14-10-6-3-7-11-14)16(20-18(22)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,22).
What are the key properties of (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone has a molecular weight of 308.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone is sourced from PubChem (CID 5147839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).