N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C12H15F3N4O2S — CID 18158510

IUPACN-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O2S/c1-11(2,3)19-9(21)18-8(20)6-22-10-16-5-4-7(17-10)12(13,14)15/h4-5H,6H2,1-3H3,(H2,18,19,20,21)
InChIKeyWZUKJLVMVPFTLB-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.21
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158510) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158510
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC NameN-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O2S/c1-11(2,3)19-9(21)18-8(20)6-22-10-16-5-4-7(17-10)12(13,14)15/h4-5H,6H2,1-3H3,(H2,18,19,20,21)
InChIKeyWZUKJLVMVPFTLB-UHFFFAOYSA-N
XLogP2.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158510) is N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)(C)NC(=O)NC(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WZUKJLVMVPFTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2S/c1-11(2,3)19-9(21)18-8(20)6-22-10-16-5-4-7(17-10)12(13,14)15/h4-5H,6H2,1-3H3,(H2,18,19,20,21).
What are the key properties of N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 336.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).