5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine

C9H13F2N3S2 — CID 58328465

IUPAC5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine
SMILESNc1ncc(SCCN2C[C@@H](F)[C@@H](F)C2)s1
InChIInChI=1S/C9H13F2N3S2/c10-6-4-14(5-7(6)11)1-2-15-8-3-13-9(12)16-8/h3,6-7H,1-2,4-5H2,(H2,12,13)/t6-,7+
InChIKeyPZSTYGYPQYVBBL-KNVOCYPGSA-N
MW265.35 g/mol
LogP1.81
Rot. Bonds4

About 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine

5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine (PubChem CID 58328465) has the molecular formula C9H13F2N3S2 and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine
PubChem CID58328465
Molecular FormulaC9H13F2N3S2
Molecular Weight265.35 g/mol
Exact Mass265.05
IUPAC Name5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine
SMILESNc1ncc(SCCN2C[C@@H](F)[C@@H](F)C2)s1
InChIInChI=1S/C9H13F2N3S2/c10-6-4-14(5-7(6)11)1-2-15-8-3-13-9(12)16-8/h3,6-7H,1-2,4-5H2,(H2,12,13)/t6-,7+
InChIKeyPZSTYGYPQYVBBL-KNVOCYPGSA-N
XLogP1.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine (CID 58328465) is 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine is Nc1ncc(SCCN2C[C@@H](F)[C@@H](F)C2)s1.
What is the InChIKey of 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine?
The InChIKey is PZSTYGYPQYVBBL-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H13F2N3S2/c10-6-4-14(5-7(6)11)1-2-15-8-3-13-9(12)16-8/h3,6-7H,1-2,4-5H2,(H2,12,13)/t6-,7+.
What are the key properties of 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine?
5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine has a molecular weight of 265.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58328465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).