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

C13H9ClF2N2OS — CID 87654754

IUPAC1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
SMILESOc1c(F)cc(NC(=S)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C13H9ClF2N2OS/c14-7-1-3-8(4-2-7)17-13(20)18-9-5-10(15)12(19)11(16)6-9/h1-6,19H,(H2,17,18,20)
InChIKeyCOBARXQDHPVRTO-UHFFFAOYSA-N
MW314.74 g/mol
LogP4.13
Rot. Bonds2

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

1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea (PubChem CID 87654754) has the molecular formula C13H9ClF2N2OS and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
PubChem CID87654754
Molecular FormulaC13H9ClF2N2OS
Molecular Weight314.74 g/mol
Exact Mass314.01
IUPAC Name1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
SMILESOc1c(F)cc(NC(=S)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C13H9ClF2N2OS/c14-7-1-3-8(4-2-7)17-13(20)18-9-5-10(15)12(19)11(16)6-9/h1-6,19H,(H2,17,18,20)
InChIKeyCOBARXQDHPVRTO-UHFFFAOYSA-N
XLogP4.13
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 54.13
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'}

Analyze 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87655156
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 87654577
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea (CID 87654754) is 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea is Oc1c(F)cc(NC(=S)Nc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The InChIKey is COBARXQDHPVRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2OS/c14-7-1-3-8(4-2-7)17-13(20)18-9-5-10(15)12(19)11(16)6-9/h1-6,19H,(H2,17,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea has a molecular weight of 314.74 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea is sourced from PubChem (CID 87654754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).