(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

C21H20F3N3OS — CID 8727729

IUPAC(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H20F3N3OS/c1-13-17(19(28)26(2)3)18(15-11-7-8-12-16(15)21(22,23)24)25-20(29)27(13)14-9-5-4-6-10-14/h4-12,18H,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyRLUDASXXFWABCT-SFHVURJKSA-N
MW419.47 g/mol
LogP4.50
Rot. Bonds3

About (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 8727729) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
PubChem CID8727729
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H20F3N3OS/c1-13-17(19(28)26(2)3)18(15-11-7-8-12-16(15)21(22,23)24)25-20(29)27(13)14-9-5-4-6-10-14/h4-12,18H,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyRLUDASXXFWABCT-SFHVURJKSA-N
XLogP4.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.50
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

N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3988907
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
[3,4-dimethyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528766
methyl 2-[5-(dimethylcarbamoyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502447
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994866
3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4969112
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015

Frequently Asked Questions

What is the IUPAC name of (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (CID 8727729) is (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1c1ccccc1.
What is the InChIKey of (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is RLUDASXXFWABCT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-13-17(19(28)26(2)3)18(15-11-7-8-12-16(15)21(22,23)24)25-20(29)27(13)14-9-5-4-6-10-14/h4-12,18H,1-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 8727729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).