1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C17H15BrN2OS2 — CID 9070182

IUPAC1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(C)cc2)NC(=S)N[C@H]1c1cc(Br)cs1
InChIInChI=1S/C17H15BrN2OS2/c1-9-3-5-11(6-4-9)15-14(10(2)21)16(20-17(22)19-15)13-7-12(18)8-23-13/h3-8,16H,1-2H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyLOBADHWKUUYLQA-INIZCTEOSA-N
MW407.36 g/mol
LogP4.34
Rot. Bonds3

About 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 9070182) has the molecular formula C17H15BrN2OS2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID9070182
Molecular FormulaC17H15BrN2OS2
Molecular Weight407.36 g/mol
Exact Mass405.98
IUPAC Name1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(C)cc2)NC(=S)N[C@H]1c1cc(Br)cs1
InChIInChI=1S/C17H15BrN2OS2/c1-9-3-5-11(6-4-9)15-14(10(2)21)16(20-17(22)19-15)13-7-12(18)8-23-13/h3-8,16H,1-2H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyLOBADHWKUUYLQA-INIZCTEOSA-N
XLogP4.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 9070182) is 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccc(C)cc2)NC(=S)N[C@H]1c1cc(Br)cs1.
What is the InChIKey of 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is LOBADHWKUUYLQA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15BrN2OS2/c1-9-3-5-11(6-4-9)15-14(10(2)21)16(20-17(22)19-15)13-7-12(18)8-23-13/h3-8,16H,1-2H3,(H2,19,20,22)/t16-/m0/s1.
What are the key properties of 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 407.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 9070182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).