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

C18H16F3N3OS2 — CID 3879597

IUPAC6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2sccc2C)NC(=S)N1
InChIInChI=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)
InChIKeyITKQMDBARQDCEF-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.51
Rot. Bonds3

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

6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3879597) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3879597
Molecular FormulaC18H16F3N3OS2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC Name6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2sccc2C)NC(=S)N1
InChIInChI=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)
InChIKeyITKQMDBARQDCEF-UHFFFAOYSA-N
XLogP4.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide 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 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3879597) is 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 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 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(c2sccc2C)NC(=S)N1.
What is the InChIKey of 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ITKQMDBARQDCEF-UHFFFAOYSA-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).
What are the key properties of 6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
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 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 3879597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).