1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea

C14H19FN4O5S — CID 166165184

IUPAC1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C14H19FN4O5S/c1-8(2)3-4-16-14(22)17-9-5-10(15)13(11(20)6-9)19-7-12(21)18-25(19,23)24/h5-6,8,20H,3-4,7H2,1-2H3,(H,18,21)(H2,16,17,22)
InChIKeyVUFIUJSALFQWOK-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.88
Rot. Bonds5

About 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea

1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea (PubChem CID 166165184) has the molecular formula C14H19FN4O5S and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
PubChem CID166165184
Molecular FormulaC14H19FN4O5S
Molecular Weight374.39 g/mol
Exact Mass374.11
IUPAC Name1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C14H19FN4O5S/c1-8(2)3-4-16-14(22)17-9-5-10(15)13(11(20)6-9)19-7-12(21)18-25(19,23)24/h5-6,8,20H,3-4,7H2,1-2H3,(H,18,21)(H2,16,17,22)
InChIKeyVUFIUJSALFQWOK-UHFFFAOYSA-N
XLogP0.88
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea (CID 166165184) is 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea is CC(C)CCNC(=O)Nc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1.
What is the InChIKey of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea?
The InChIKey is VUFIUJSALFQWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O5S/c1-8(2)3-4-16-14(22)17-9-5-10(15)13(11(20)6-9)19-7-12(21)18-25(19,23)24/h5-6,8,20H,3-4,7H2,1-2H3,(H,18,21)(H2,16,17,22).
What are the key properties of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea?
1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea has a molecular weight of 374.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 166165184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).