[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C20H17F3N2OS — CID 110528765

IUPAC[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc(C(F)(F)F)c2)NC(=S)N1C
InChIInChI=1S/C20H17F3N2OS/c1-12-16(18(26)13-7-4-3-5-8-13)17(24-19(27)25(12)2)14-9-6-10-15(11-14)20(21,22)23/h3-11,17H,1-2H3,(H,24,27)
InChIKeyQBKKHUFJHRPOIW-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.72
Rot. Bonds3

About [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528765) has the molecular formula C20H17F3N2OS and a molecular weight of 390.43 g/mol. Its IUPAC name is [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528765
Molecular FormulaC20H17F3N2OS
Molecular Weight390.43 g/mol
Exact Mass390.10
IUPAC Name[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc(C(F)(F)F)c2)NC(=S)N1C
InChIInChI=1S/C20H17F3N2OS/c1-12-16(18(26)13-7-4-3-5-8-13)17(24-19(27)25(12)2)14-9-6-10-15(11-14)20(21,22)23/h3-11,17H,1-2H3,(H,24,27)
InChIKeyQBKKHUFJHRPOIW-UHFFFAOYSA-N
XLogP4.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,4-dimethyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528766
[6-[4-(2,3-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528960
[3,4-dimethyl-6-(4-methyl-3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528757
[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528963
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087104
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7715483
[6-(3-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528324
(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 11922933

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528765) is [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2cccc(C(F)(F)F)c2)NC(=S)N1C.
What is the InChIKey of [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is QBKKHUFJHRPOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2OS/c1-12-16(18(26)13-7-4-3-5-8-13)17(24-19(27)25(12)2)14-9-6-10-15(11-14)20(21,22)23/h3-11,17H,1-2H3,(H,24,27).
What are the key properties of [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 390.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).