1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea

C13H9ClF2N2OS — CID 174350995

IUPAC1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea
SMILESNC(=S)N(c1cccc(Cl)c1)c1ccc(F)c(F)c1O
InChIInChI=1S/C13H9ClF2N2OS/c14-7-2-1-3-8(6-7)18(13(17)20)10-5-4-9(15)11(16)12(10)19/h1-6,19H,(H2,17,20)
InChIKeyGVQHZWXBXBFLKD-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.71
Rot. Bonds2

About 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea

1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea (PubChem CID 174350995) has the molecular formula C13H9ClF2N2OS and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea
PubChem CID174350995
Molecular FormulaC13H9ClF2N2OS
Molecular Weight314.74 g/mol
Exact Mass314.01
IUPAC Name1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea
SMILESNC(=S)N(c1cccc(Cl)c1)c1ccc(F)c(F)c1O
InChIInChI=1S/C13H9ClF2N2OS/c14-7-2-1-3-8(6-7)18(13(17)20)10-5-4-9(15)11(16)12(10)19/h1-6,19H,(H2,17,20)
InChIKeyGVQHZWXBXBFLKD-UHFFFAOYSA-N
XLogP3.71
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea (CID 174350995) is 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea is NC(=S)N(c1cccc(Cl)c1)c1ccc(F)c(F)c1O.
What is the InChIKey of 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea?
The InChIKey is GVQHZWXBXBFLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2OS/c14-7-2-1-3-8(6-7)18(13(17)20)10-5-4-9(15)11(16)12(10)19/h1-6,19H,(H2,17,20).
What are the key properties of 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea?
1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea has a molecular weight of 314.74 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea is sourced from PubChem (CID 174350995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).