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

C15H19FN4O5S — CID 166165208

IUPAC1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
SMILESO=C1CN(c2c(O)cc(NC(=O)NC3CCCCC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H19FN4O5S/c16-11-6-10(18-15(23)17-9-4-2-1-3-5-9)7-12(21)14(11)20-8-13(22)19-26(20,24)25/h6-7,9,21H,1-5,8H2,(H,19,22)(H2,17,18,23)
InChIKeyNQDGBVHJNYSFAV-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.17
Rot. Bonds3

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

1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea (PubChem CID 166165208) has the molecular formula C15H19FN4O5S and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
PubChem CID166165208
Molecular FormulaC15H19FN4O5S
Molecular Weight386.41 g/mol
Exact Mass386.11
IUPAC Name1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
SMILESO=C1CN(c2c(O)cc(NC(=O)NC3CCCCC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H19FN4O5S/c16-11-6-10(18-15(23)17-9-4-2-1-3-5-9)7-12(21)14(11)20-8-13(22)19-26(20,24)25/h6-7,9,21H,1-5,8H2,(H,19,22)(H2,17,18,23)
InChIKeyNQDGBVHJNYSFAV-UHFFFAOYSA-N
XLogP1.17
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-Fluoro-6-hydroxy-4-[(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337952
1-[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
CID 166165184
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methoxy-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337925
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methyl-5-propyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337927
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxypyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337928
5-[2-Fluoro-6-hydroxy-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337946
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-6-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406846
5-[4-[(4,6-Dihydroxy-5-isobutyl-pyrimidin-2-yl)amino]-2-fluoro-6-hydroxy-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406869
5-[2-Fluoro-6-hydroxy-4-[(4-hydroxy-5-methyl-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407165
1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 172095898
N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
CID 89227058
1-Benzyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea
CID 166165161

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea (CID 166165208) is 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea is O=C1CN(c2c(O)cc(NC(=O)NC3CCCCC3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
The InChIKey is NQDGBVHJNYSFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O5S/c16-11-6-10(18-15(23)17-9-4-2-1-3-5-9)7-12(21)14(11)20-8-13(22)19-26(20,24)25/h6-7,9,21H,1-5,8H2,(H,19,22)(H2,17,18,23).
What are the key properties of 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea?
1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea has a molecular weight of 386.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]urea is sourced from PubChem (CID 166165208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).