1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea

C13H11ClN2OS — CID 87654984

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
SMILESOc1c(Cl)cccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H11ClN2OS/c14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h1-8,17H,(H2,15,16,18)
InChIKeyRDBUYKYOUHROPF-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.85
Rot. Bonds2

About 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea

1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea (PubChem CID 87654984) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
PubChem CID87654984
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
SMILESOc1c(Cl)cccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H11ClN2OS/c14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h1-8,17H,(H2,15,16,18)
InChIKeyRDBUYKYOUHROPF-UHFFFAOYSA-N
XLogP3.85
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 161041904
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(2,4-dihydroxyphenyl)-3-phenylthiourea
CID 87654252
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-cinnolin-8-yl-3-phenylthiourea
CID 173148120
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea (CID 87654984) is 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea is Oc1c(Cl)cccc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea?
The InChIKey is RDBUYKYOUHROPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h1-8,17H,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea?
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea has a molecular weight of 278.76 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea is sourced from PubChem (CID 87654984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).