N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C9H9F3N4O2S — CID 18158533

IUPACN-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)NC(N)=O
InChIInChI=1S/C9H9F3N4O2S/c1-4(6(17)16-7(13)18)19-8-14-3-2-5(15-8)9(10,11)12/h2-4H,1H3,(H3,13,16,17,18)
InChIKeyKWBRSHYSSFXFQX-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.17
Rot. Bonds3

About N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 18158533) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID18158533
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC NameN-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)NC(N)=O
InChIInChI=1S/C9H9F3N4O2S/c1-4(6(17)16-7(13)18)19-8-14-3-2-5(15-8)9(10,11)12/h2-4H,1H3,(H3,13,16,17,18)
InChIKeyKWBRSHYSSFXFQX-UHFFFAOYSA-N
XLogP1.17
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 18158533) is N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nccc(C(F)(F)F)n1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is KWBRSHYSSFXFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c1-4(6(17)16-7(13)18)19-8-14-3-2-5(15-8)9(10,11)12/h2-4H,1H3,(H3,13,16,17,18).
What are the key properties of N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 294.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 18158533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).