N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C14H18F3N3O3S2 — CID 46518661

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCN(C(=O)C(C)Sc1nccc(C(F)(F)F)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18F3N3O3S2/c1-3-20(10-5-7-25(22,23)8-10)12(21)9(2)24-13-18-6-4-11(19-13)14(15,16)17/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyVSSWDXMVPRIJGR-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.01
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 46518661) has the molecular formula C14H18F3N3O3S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID46518661
Molecular FormulaC14H18F3N3O3S2
Molecular Weight397.44 g/mol
Exact Mass397.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCN(C(=O)C(C)Sc1nccc(C(F)(F)F)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18F3N3O3S2/c1-3-20(10-5-7-25(22,23)8-10)12(21)9(2)24-13-18-6-4-11(19-13)14(15,16)17/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyVSSWDXMVPRIJGR-UHFFFAOYSA-N
XLogP2.01
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-di(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 75799947
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 154760178
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 18139838
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123993
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46678003
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519074
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 40795545

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 46518661) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCN(C(=O)C(C)Sc1nccc(C(F)(F)F)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is VSSWDXMVPRIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S2/c1-3-20(10-5-7-25(22,23)8-10)12(21)9(2)24-13-18-6-4-11(19-13)14(15,16)17/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 397.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46518661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).