1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea

C12H13F3N4O3S — CID 155945789

IUPAC1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea
SMILESCCC(NC(=O)Nc1nnc(-c2ccco2)s1)C(O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O3S/c1-2-6(8(20)12(13,14)15)16-10(21)17-11-19-18-9(23-11)7-4-3-5-22-7/h3-6,8,20H,2H2,1H3,(H2,16,17,19,21)
InChIKeyKIYSSLNUUQJXNR-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.62
Rot. Bonds5

About 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea

1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea (PubChem CID 155945789) has the molecular formula C12H13F3N4O3S and a molecular weight of 350.32 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea
PubChem CID155945789
Molecular FormulaC12H13F3N4O3S
Molecular Weight350.32 g/mol
Exact Mass350.07
IUPAC Name1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea
SMILESCCC(NC(=O)Nc1nnc(-c2ccco2)s1)C(O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O3S/c1-2-6(8(20)12(13,14)15)16-10(21)17-11-19-18-9(23-11)7-4-3-5-22-7/h3-6,8,20H,2H2,1H3,(H2,16,17,19,21)
InChIKeyKIYSSLNUUQJXNR-UHFFFAOYSA-N
XLogP2.62
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea?
The IUPAC name of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea (CID 155945789) is 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea.
What is the SMILES notation for 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea?
The canonical SMILES for 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea is CCC(NC(=O)Nc1nnc(-c2ccco2)s1)C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea?
The InChIKey is KIYSSLNUUQJXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3S/c1-2-6(8(20)12(13,14)15)16-10(21)17-11-19-18-9(23-11)7-4-3-5-22-7/h3-6,8,20H,2H2,1H3,(H2,16,17,19,21).
What are the key properties of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea?
1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea has a molecular weight of 350.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea is sourced from PubChem (CID 155945789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).