1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea

C17H11Cl2F3N4OS — CID 2727780

IUPAC1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
SMILESCc1cc(-c2nnc(C(F)(F)F)o2)ccc1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2F3N4OS/c1-8-6-9(14-25-26-15(27-14)17(20,21)22)2-4-12(8)23-16(28)24-13-5-3-10(18)7-11(13)19/h2-7H,1H3,(H2,23,24,28)
InChIKeyXHLHOYITQOOGLD-UHFFFAOYSA-N
MW447.27 g/mol
LogP6.18
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea

1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea (PubChem CID 2727780) has the molecular formula C17H11Cl2F3N4OS and a molecular weight of 447.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
PubChem CID2727780
Molecular FormulaC17H11Cl2F3N4OS
Molecular Weight447.27 g/mol
Exact Mass446.00
IUPAC Name1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
SMILESCc1cc(-c2nnc(C(F)(F)F)o2)ccc1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2F3N4OS/c1-8-6-9(14-25-26-15(27-14)17(20,21)22)2-4-12(8)23-16(28)24-13-5-3-10(18)7-11(13)19/h2-7H,1H3,(H2,23,24,28)
InChIKeyXHLHOYITQOOGLD-UHFFFAOYSA-N
XLogP6.18
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 2781090
2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 130427978
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 138717926
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea (CID 2727780) is 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea is Cc1cc(-c2nnc(C(F)(F)F)o2)ccc1NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The InChIKey is XHLHOYITQOOGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4OS/c1-8-6-9(14-25-26-15(27-14)17(20,21)22)2-4-12(8)23-16(28)24-13-5-3-10(18)7-11(13)19/h2-7H,1H3,(H2,23,24,28).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea has a molecular weight of 447.27 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea is sourced from PubChem (CID 2727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).