1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea

C13H15FN4O2S — CID 66999180

IUPAC1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea
SMILESCC(C)COc1cc(F)ccc1NC(=O)Nc1ncns1
InChIInChI=1S/C13H15FN4O2S/c1-8(2)6-20-11-5-9(14)3-4-10(11)17-12(19)18-13-15-7-16-21-13/h3-5,7-8H,6H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyJRKQAEREGGXLTH-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.36
Rot. Bonds5

About 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea

1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea (PubChem CID 66999180) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea
PubChem CID66999180
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea
SMILESCC(C)COc1cc(F)ccc1NC(=O)Nc1ncns1
InChIInChI=1S/C13H15FN4O2S/c1-8(2)6-20-11-5-9(14)3-4-10(11)17-12(19)18-13-15-7-16-21-13/h3-5,7-8H,6H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyJRKQAEREGGXLTH-UHFFFAOYSA-N
XLogP3.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
CID 87230927
N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-(5-methylsulfanyl-1,3-thiazol-2-yl)propanediamide
CID 87230096
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
1-(5-chloro-1,3-thiazol-2-yl)-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87231239
1-(2-ethoxy-4-fluorophenyl)-3-(3-methylbutyl)urea
CID 47237901
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702
N-methyl-2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxamide
CID 87231359
1-(2-ethoxy-4-fluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336857
1-(2-ethoxy-4-fluorophenyl)-3-methoxyurea
CID 75415528
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
CID 87230448
1-(2-chloro-3-pyridinyl)-3-(2-ethoxy-4-fluorophenyl)urea
CID 48788201

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea (CID 66999180) is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea is CC(C)COc1cc(F)ccc1NC(=O)Nc1ncns1.
What is the InChIKey of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea?
The InChIKey is JRKQAEREGGXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-8(2)6-20-11-5-9(14)3-4-10(11)17-12(19)18-13-15-7-16-21-13/h3-5,7-8H,6H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea?
1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea has a molecular weight of 310.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 66999180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).