N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C13H17F3N4O2S — CID 18158528

IUPACN-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2S/c1-8(2)3-5-17-11(22)20-10(21)7-23-12-18-6-4-9(19-12)13(14,15)16/h4,6,8H,3,5,7H2,1-2H3,(H2,17,20,21,22)
InChIKeyCRFYIBMSCNINTK-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.46
Rot. Bonds6

About N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158528) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158528
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2S/c1-8(2)3-5-17-11(22)20-10(21)7-23-12-18-6-4-9(19-12)13(14,15)16/h4,6,8H,3,5,7H2,1-2H3,(H2,17,20,21,22)
InChIKeyCRFYIBMSCNINTK-UHFFFAOYSA-N
XLogP2.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158528) is N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)CCNC(=O)NC(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CRFYIBMSCNINTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-8(2)3-5-17-11(22)20-10(21)7-23-12-18-6-4-9(19-12)13(14,15)16/h4,6,8H,3,5,7H2,1-2H3,(H2,17,20,21,22).
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 350.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).