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

C40H38Cl3F3N6O3S3 — CID 161041904

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESOc1c(Cl)cccc1NC(=S)NC1CCCCC1.Oc1c(Cl)cccc1NC(=S)Nc1ccccc1.Oc1c(Cl)cccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2OS.C13H17ClN2OS.C13H11ClN2OS/c15-9-5-3-7-11(12(9)21)20-13(22)19-10-6-2-1-4-8(10)14(16,17)18;2*14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h1-7,21H,(H2,19,20,22);4,7-9,17H,1-3,5-6H2,(H2,15,16,18);1-8,17H,(H2,15,16,18)
InChIKeyUAZJVYNEMOCTSZ-UHFFFAOYSA-N
MW910.34 g/mol
LogP12.39
Rot. Bonds6

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

1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 161041904) has the molecular formula C40H38Cl3F3N6O3S3 and a molecular weight of 910.34 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID161041904
Molecular FormulaC40H38Cl3F3N6O3S3
Molecular Weight910.34 g/mol
Exact Mass908.12
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESOc1c(Cl)cccc1NC(=S)NC1CCCCC1.Oc1c(Cl)cccc1NC(=S)Nc1ccccc1.Oc1c(Cl)cccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2OS.C13H17ClN2OS.C13H11ClN2OS/c15-9-5-3-7-11(12(9)21)20-13(22)19-10-6-2-1-4-8(10)14(16,17)18;2*14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h1-7,21H,(H2,19,20,22);4,7-9,17H,1-3,5-6H2,(H2,15,16,18);1-8,17H,(H2,15,16,18)
InChIKeyUAZJVYNEMOCTSZ-UHFFFAOYSA-N
XLogP12.39
TPSA132.87 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.34
LogP ≤ 512.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]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-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 115596868
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 116508388
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
N-cyclopentyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000423

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 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) is 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is Oc1c(Cl)cccc1NC(=S)NC1CCCCC1.Oc1c(Cl)cccc1NC(=S)Nc1ccccc1.Oc1c(Cl)cccc1NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UAZJVYNEMOCTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2OS.C13H17ClN2OS.C13H11ClN2OS/c15-9-5-3-7-11(12(9)21)20-13(22)19-10-6-2-1-4-8(10)14(16,17)18;2*14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h1-7,21H,(H2,19,20,22);4,7-9,17H,1-3,5-6H2,(H2,15,16,18);1-8,17H,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 910.34 g/mol, XLogP of 12.39, 6 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 161041904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).