1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea

C10H12F2N2O2S — CID 87655796

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea
SMILESCC(C)NC(=O)N(S)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C10H12F2N2O2S/c1-5(2)13-10(16)14(17)6-3-7(11)9(15)8(12)4-6/h3-5,15,17H,1-2H3,(H,13,16)
InChIKeyAOZQPZLAGDMSED-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.44
Rot. Bonds2

About 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea

1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea (PubChem CID 87655796) has the molecular formula C10H12F2N2O2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea
PubChem CID87655796
Molecular FormulaC10H12F2N2O2S
Molecular Weight262.28 g/mol
Exact Mass262.06
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea
SMILESCC(C)NC(=O)N(S)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C10H12F2N2O2S/c1-5(2)13-10(16)14(17)6-3-7(11)9(15)8(12)4-6/h3-5,15,17H,1-2H3,(H,13,16)
InChIKeyAOZQPZLAGDMSED-UHFFFAOYSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea
CID 87936918
1-tert-butyl-3-(3,5-difluoro-4-hydroxyphenyl)-1-sulfanylurea
CID 87656202
2,4-difluoro-5-hydroxy-N-propan-2-ylbenzamide
CID 139030542
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
benzene;1,1-diphenyl-3-propan-2-ylurea
CID 70614789
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226
2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
1,1-diamino-3-propan-2-ylurea
CID 174558732
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
2-[4-(aminomethyl)-N-ethyl-3-fluoroanilino]-N-propan-2-ylacetamide
CID 115366775

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea (CID 87655796) is 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea is CC(C)NC(=O)N(S)c1cc(F)c(O)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea?
The InChIKey is AOZQPZLAGDMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2S/c1-5(2)13-10(16)14(17)6-3-7(11)9(15)8(12)4-6/h3-5,15,17H,1-2H3,(H,13,16).
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea?
1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea has a molecular weight of 262.28 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea is sourced from PubChem (CID 87655796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).