[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea

C12H12ClFN4OS — CID 169359371

IUPAC[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
SMILESNC(=S)Nc1ccc(OCCn2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H12ClFN4OS/c13-8-6-16-18(7-8)3-4-19-11-2-1-9(5-10(11)14)17-12(15)20/h1-2,5-7H,3-4H2,(H3,15,17,20)
InChIKeyOGOGMZNYRWZEPK-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.41
Rot. Bonds5

About [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea

[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea (PubChem CID 169359371) has the molecular formula C12H12ClFN4OS and a molecular weight of 314.77 g/mol. Its IUPAC name is [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea.

Molecular Properties

Compound Name[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
PubChem CID169359371
Molecular FormulaC12H12ClFN4OS
Molecular Weight314.77 g/mol
Exact Mass314.04
IUPAC Name[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
SMILESNC(=S)Nc1ccc(OCCn2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H12ClFN4OS/c13-8-6-16-18(7-8)3-4-19-11-2-1-9(5-10(11)14)17-12(15)20/h1-2,5-7H,3-4H2,(H3,15,17,20)
InChIKeyOGOGMZNYRWZEPK-UHFFFAOYSA-N
XLogP2.41
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[2-(2-fluoro-4-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
CID 168515204
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012
[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
CID 169358959
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
CID 169358061
2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
CID 115368097
1-[2-(2-bromophenoxy)ethyl]-4-chloropyrazole
CID 169336743
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
4-[2-(4-chloropyrazol-1-yl)ethoxy]benzohydrazide
CID 55214069
2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
CID 54909442
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
N-[[4-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 55073469
4-chloro-1-[2-(2-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
CID 168514051

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea?
The IUPAC name of [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea (CID 169359371) is [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea.
What is the SMILES notation for [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea?
The canonical SMILES for [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea is NC(=S)Nc1ccc(OCCn2cc(Cl)cn2)c(F)c1.
What is the InChIKey of [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea?
The InChIKey is OGOGMZNYRWZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4OS/c13-8-6-16-18(7-8)3-4-19-11-2-1-9(5-10(11)14)17-12(15)20/h1-2,5-7H,3-4H2,(H3,15,17,20).
What are the key properties of [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea?
[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea has a molecular weight of 314.77 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea is sourced from PubChem (CID 169359371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).