3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine

C13H13F2N3O2S2 — CID 138053107

IUPAC3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cc(F)cc(F)c3)ns2)CC1
InChIInChI=1S/C13H13F2N3O2S2/c14-9-5-8(6-10(15)7-9)12-17-13(21-18-12)16-11-1-3-22(19,20)4-2-11/h5-7,11H,1-4H2,(H,16,17,18)
InChIKeyIZXSSTZXSOQZSZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.47
Rot. Bonds3

About 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine

3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 138053107) has the molecular formula C13H13F2N3O2S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
PubChem CID138053107
Molecular FormulaC13H13F2N3O2S2
Molecular Weight345.40 g/mol
Exact Mass345.04
IUPAC Name3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cc(F)cc(F)c3)ns2)CC1
InChIInChI=1S/C13H13F2N3O2S2/c14-9-5-8(6-10(15)7-9)12-17-13(21-18-12)16-11-1-3-22(19,20)4-2-11/h5-7,11H,1-4H2,(H,16,17,18)
InChIKeyIZXSSTZXSOQZSZ-UHFFFAOYSA-N
XLogP2.47
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine (CID 138053107) is 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine is O=S1(=O)CCC(Nc2nc(-c3cc(F)cc(F)c3)ns2)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is IZXSSTZXSOQZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S2/c14-9-5-8(6-10(15)7-9)12-17-13(21-18-12)16-11-1-3-22(19,20)4-2-11/h5-7,11H,1-4H2,(H,16,17,18).
What are the key properties of 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 345.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 138053107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).