1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C14H10ClF3N2OS — CID 87654898

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESOc1c(Cl)cccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2OS/c15-9-5-3-7-11(12(9)21)20-13(22)19-10-6-2-1-4-8(10)14(16,17)18/h1-7,21H,(H2,19,20,22)
InChIKeyGIUSIJSSLUAJTC-UHFFFAOYSA-N
MW346.76 g/mol
LogP4.87
Rot. Bonds2

About 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 87654898) has the molecular formula C14H10ClF3N2OS and a molecular weight of 346.76 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID87654898
Molecular FormulaC14H10ClF3N2OS
Molecular Weight346.76 g/mol
Exact Mass346.02
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESOc1c(Cl)cccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2OS/c15-9-5-3-7-11(12(9)21)20-13(22)19-10-6-2-1-4-8(10)14(16,17)18/h1-7,21H,(H2,19,20,22)
InChIKeyGIUSIJSSLUAJTC-UHFFFAOYSA-N
XLogP4.87
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.87
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-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 161041904
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-[5-(1,3-benzothiazol-2-yl)-3-chloro-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea;silver
CID 161399691
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 127058276
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 87654898) is 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is Oc1c(Cl)cccc1NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GIUSIJSSLUAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2OS/c15-9-5-3-7-11(12(9)21)20-13(22)19-10-6-2-1-4-8(10)14(16,17)18/h1-7,21H,(H2,19,20,22).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 346.76 g/mol, XLogP of 4.87, 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-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 87654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).