1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene

C6H5F2N3S2 — CID 88615514

IUPAC1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene
SMILESFC(F)S1=CN=CN1c1nccs1
InChIInChI=1S/C6H5F2N3S2/c7-5(8)13-4-9-3-11(13)6-10-1-2-12-6/h1-5H
InChIKeyHMUSJDJAFQKRGS-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.16
Rot. Bonds2

About 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene

1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene (PubChem CID 88615514) has the molecular formula C6H5F2N3S2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene
PubChem CID88615514
Molecular FormulaC6H5F2N3S2
Molecular Weight221.26 g/mol
Exact Mass220.99
IUPAC Name1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene
SMILESFC(F)S1=CN=CN1c1nccs1
InChIInChI=1S/C6H5F2N3S2/c7-5(8)13-4-9-3-11(13)6-10-1-2-12-6/h1-5H
InChIKeyHMUSJDJAFQKRGS-UHFFFAOYSA-N
XLogP2.16
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene?
The IUPAC name of 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene (CID 88615514) is 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene.
What is the SMILES notation for 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene?
The canonical SMILES for 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene is FC(F)S1=CN=CN1c1nccs1.
What is the InChIKey of 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene?
The InChIKey is HMUSJDJAFQKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3S2/c7-5(8)13-4-9-3-11(13)6-10-1-2-12-6/h1-5H.
What are the key properties of 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene?
1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene has a molecular weight of 221.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-(1,3-thiazol-2-yl)-1λ4-thia-2,4-diazacyclopenta-3,5-diene is sourced from PubChem (CID 88615514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).