2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C13H19F3N4OS — CID 167747677

IUPAC2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1ccn(C2CCSCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H19F3N4OS/c1-9(12(21)17-8-13(14,15)16)18-11-2-5-20(19-11)10-3-6-22-7-4-10/h2,5,9-10H,3-4,6-8H2,1H3,(H,17,21)(H,18,19)
InChIKeyCUKSNPAASPGKTN-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.43
Rot. Bonds5

About 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 167747677) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID167747677
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1ccn(C2CCSCC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H19F3N4OS/c1-9(12(21)17-8-13(14,15)16)18-11-2-5-20(19-11)10-3-6-22-7-4-10/h2,5,9-10H,3-4,6-8H2,1H3,(H,17,21)(H,18,19)
InChIKeyCUKSNPAASPGKTN-UHFFFAOYSA-N
XLogP2.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 167747677) is 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(Nc1ccn(C2CCSCC2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is CUKSNPAASPGKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-9(12(21)17-8-13(14,15)16)18-11-2-5-20(19-11)10-3-6-22-7-4-10/h2,5,9-10H,3-4,6-8H2,1H3,(H,17,21)(H,18,19).
What are the key properties of 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 336.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(thian-4-yl)pyrazol-3-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 167747677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).