N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione

C31H30BrN5O3S2 — CID 159819324

About N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione

N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione (PubChem CID 159819324) has the molecular formula C31H30BrN5O3S2 and a molecular weight of 664.65 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione
• PubChem CID: 159819324
• Molecular Formula: C31H30BrN5O3S2
• Molecular Weight: 664.65 g/mol
• Exact Mass: 663.10
• IUPAC Name: N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione
• SMILES: COc1cccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c1OC.Cc1cc(-c2ccccc2)nc(=S)[nH]1
• InChI: InChI=1S/C20H20BrN3O3S.C11H10N2S/c1-11-16(19(25)23-13-9-7-12(21)8-10-13)17(24-20(28)22-11)14-5-4-6-15(26-2)18(14)27-3;1-8-7-10(13-11(14)12-8)9-5-3-2-4-6-9/h4-10,17H,1-3H3,(H,23,25)(H2,22,24,28);2-7H,1H3,(H,12,13,14)
• InChIKey: NMAINYPWKCMGJZ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 100.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione?

The IUPAC name of N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione (CID 159819324) is N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione.

What is the SMILES notation for N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione?

The canonical SMILES for N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione is COc1cccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c1OC.Cc1cc(-c2ccccc2)nc(=S)[nH]1.

What is the InChIKey of N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione?

The InChIKey is NMAINYPWKCMGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S.C11H10N2S/c1-11-16(19(25)23-13-9-7-12(21)8-10-13)17(24-20(28)22-11)14-5-4-6-15(26-2)18(14)27-3;1-8-7-10(13-11(14)12-8)9-5-3-2-4-6-9/h4-10,17H,1-3H3,(H,23,25)(H2,22,24,28);2-7H,1H3,(H,12,13,14).

What are the key properties of N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione?

N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione has a molecular weight of 664.65 g/mol, XLogP of 7.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;6-methyl-4-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 159819324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).