4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide

C10H14F3N5OS — CID 88668025

IUPAC4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
SMILESNC(=O)CCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N5OS/c11-10(12,13)5-16-8(15)18-9-17-6(4-20-9)2-1-3-7(14)19/h4H,1-3,5H2,(H2,14,19)(H3,15,16,17,18)
InChIKeyHRILROAZRQMNAO-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.24
Rot. Bonds6

About 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide

4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide (PubChem CID 88668025) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide.

Molecular Properties

Compound Name4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
PubChem CID88668025
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
SMILESNC(=O)CCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N5OS/c11-10(12,13)5-16-8(15)18-9-17-6(4-20-9)2-1-3-7(14)19/h4H,1-3,5H2,(H2,14,19)(H3,15,16,17,18)
InChIKeyHRILROAZRQMNAO-UHFFFAOYSA-N
XLogP1.24
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide?
The IUPAC name of 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide (CID 88668025) is 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide.
What is the SMILES notation for 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide?
The canonical SMILES for 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide is NC(=O)CCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide?
The InChIKey is HRILROAZRQMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5OS/c11-10(12,13)5-16-8(15)18-9-17-6(4-20-9)2-1-3-7(14)19/h4H,1-3,5H2,(H2,14,19)(H3,15,16,17,18).
What are the key properties of 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide?
4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide has a molecular weight of 309.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide is sourced from PubChem (CID 88668025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).