(4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H16F3N3OS2 — CID 7858380

About (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7858380) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 7858380
• Molecular Formula: C18H16F3N3OS2
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.07
• IUPAC Name: (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2sccc2C)NC(=S)N1
• InChI: InChI=1S/C18H16F3N3OS2/c1-9-7-8-27-15(9)14-13(10(2)22-17(26)24-14)16(25)23-12-6-4-3-5-11(12)18(19,20)21/h3-8,14H,1-2H3,(H,23,25)(H2,22,24,26)/t14-/m1/s1
• InChIKey: ITKQMDBARQDCEF-CQSZACIVSA-N
• XLogP: 4.51
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7858380) is (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2sccc2C)NC(=S)N1.

What is the InChIKey of (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is ITKQMDBARQDCEF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16F3N3OS2/c1-9-7-8-27-15(9)14-13(10(2)22-17(26)24-14)16(25)23-12-6-4-3-5-11(12)18(19,20)21/h3-8,14H,1-2H3,(H,23,25)(H2,22,24,26)/t14-/m1/s1.

What are the key properties of (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7858380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).