1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea

C13H8Cl2F2N2OS — CID 87655156

IUPAC1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
SMILESOc1c(F)cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C13H8Cl2F2N2OS/c14-6-1-7(15)3-8(2-6)18-13(21)19-9-4-10(16)12(20)11(17)5-9/h1-5,20H,(H2,18,19,21)
InChIKeyLSNIYCUAPHIQHF-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.79
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea

1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea (PubChem CID 87655156) has the molecular formula C13H8Cl2F2N2OS and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
PubChem CID87655156
Molecular FormulaC13H8Cl2F2N2OS
Molecular Weight349.19 g/mol
Exact Mass347.97
IUPAC Name1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
SMILESOc1c(F)cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C13H8Cl2F2N2OS/c14-6-1-7(15)3-8(2-6)18-13(21)19-9-4-10(16)12(20)11(17)5-9/h1-5,20H,(H2,18,19,21)
InChIKeyLSNIYCUAPHIQHF-UHFFFAOYSA-N
XLogP4.79
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 87654899
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 87656382
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 10122211
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
1-(2-chloro-4,6-dimethylphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5012399
1-(3,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687859

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea (CID 87655156) is 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea is Oc1c(F)cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The InChIKey is LSNIYCUAPHIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2OS/c14-6-1-7(15)3-8(2-6)18-13(21)19-9-4-10(16)12(20)11(17)5-9/h1-5,20H,(H2,18,19,21).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea has a molecular weight of 349.19 g/mol, XLogP of 4.79, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea is sourced from PubChem (CID 87655156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).