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

C13H16F3N3O3S2 — CID 46519168

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16F3N3O3S2/c1-8(11(20)19(2)9-4-6-24(21,22)7-9)23-12-17-5-3-10(18-12)13(14,15)16/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyYSESPXCAHYRGRZ-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.62
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 46519168) has the molecular formula C13H16F3N3O3S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID46519168
Molecular FormulaC13H16F3N3O3S2
Molecular Weight383.42 g/mol
Exact Mass383.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16F3N3O3S2/c1-8(11(20)19(2)9-4-6-24(21,22)7-9)23-12-17-5-3-10(18-12)13(14,15)16/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyYSESPXCAHYRGRZ-UHFFFAOYSA-N
XLogP1.62
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 46519168) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nccc(C(F)(F)F)n1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is YSESPXCAHYRGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S2/c1-8(11(20)19(2)9-4-6-24(21,22)7-9)23-12-17-5-3-10(18-12)13(14,15)16/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 383.42 g/mol, XLogP of 1.62, 4 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-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46519168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).