1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide

C12H11F3N4O2S2 — CID 126757281

IUPAC1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide
SMILESO=CC1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C12H11F3N4O2S2/c13-12(14,15)23(21)18-8-3-9-7(6-20)4-17-10(19(9)5-8)11-16-1-2-22-11/h1-2,6,8,18H,3-5H2
InChIKeyMXTGGJPQXDNRRS-UHFFFAOYSA-N
MW364.37 g/mol
LogP1.20
Rot. Bonds4

About 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide

1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide (PubChem CID 126757281) has the molecular formula C12H11F3N4O2S2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide
PubChem CID126757281
Molecular FormulaC12H11F3N4O2S2
Molecular Weight364.37 g/mol
Exact Mass364.03
IUPAC Name1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide
SMILESO=CC1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C12H11F3N4O2S2/c13-12(14,15)23(21)18-8-3-9-7(6-20)4-17-10(19(9)5-8)11-16-1-2-22-11/h1-2,6,8,18H,3-5H2
InChIKeyMXTGGJPQXDNRRS-UHFFFAOYSA-N
XLogP1.20
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide (CID 126757281) is 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide is O=CC1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide?
The InChIKey is MXTGGJPQXDNRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S2/c13-12(14,15)23(21)18-8-3-9-7(6-20)4-17-10(19(9)5-8)11-16-1-2-22-11/h1-2,6,8,18H,3-5H2.
What are the key properties of 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide?
1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide has a molecular weight of 364.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide is sourced from PubChem (CID 126757281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).