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

C15H16F3N3OS — CID 3988907

IUPACN,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccccc2C(F)(F)F)NC(=S)N1
InChIInChI=1S/C15H16F3N3OS/c1-8-11(13(22)21(2)3)12(20-14(23)19-8)9-6-4-5-7-10(9)15(16,17)18/h4-7,12H,1-3H3,(H2,19,20,23)
InChIKeyXUYQGMPGGLOTCL-UHFFFAOYSA-N
MW343.37 g/mol
LogP2.59
Rot. Bonds2

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

N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3988907) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3988907
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC NameN,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccccc2C(F)(F)F)NC(=S)N1
InChIInChI=1S/C15H16F3N3OS/c1-8-11(13(22)21(2)3)12(20-14(23)19-8)9-6-4-5-7-10(9)15(16,17)18/h4-7,12H,1-3H3,(H2,19,20,23)
InChIKeyXUYQGMPGGLOTCL-UHFFFAOYSA-N
XLogP2.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 803989
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 8727729
(4S)-N,N,6-trimethyl-4-(4-phenylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652008
1-[(4S)-6-phenyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651952
4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991640
4-(2,6-dichlorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991639
(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41071342
(4S)-4-(3,4-difluorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872201
(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6547228
4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 53277852
(4R)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8651591
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844

Frequently Asked Questions

What is the IUPAC name of N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3988907) is N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccccc2C(F)(F)F)NC(=S)N1.
What is the InChIKey of N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XUYQGMPGGLOTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-8-11(13(22)21(2)3)12(20-14(23)19-8)9-6-4-5-7-10(9)15(16,17)18/h4-7,12H,1-3H3,(H2,19,20,23).
What are the key properties of N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 343.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3988907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).