N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H13ClF3N3OS — CID 141118321

IUPACN-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(COc1cc(C#N)ccc1Cl)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13ClF3N3OS/c1-18(10-25,11-27-16-8-12(9-24)2-7-15(16)20)26-17(28)13-3-5-14(6-4-13)19(21,22)23/h2-8H,11H2,1H3,(H,26,28)
InChIKeyDICDSZHFJHITDZ-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.86
Rot. Bonds5

About N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 141118321) has the molecular formula C19H13ClF3N3OS and a molecular weight of 423.85 g/mol. Its IUPAC name is N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID141118321
Molecular FormulaC19H13ClF3N3OS
Molecular Weight423.85 g/mol
Exact Mass423.04
IUPAC NameN-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(COc1cc(C#N)ccc1Cl)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13ClF3N3OS/c1-18(10-25,11-27-16-8-12(9-24)2-7-15(16)20)26-17(28)13-3-5-14(6-4-13)19(21,22)23/h2-8H,11H2,1H3,(H,26,28)
InChIKeyDICDSZHFJHITDZ-UHFFFAOYSA-N
XLogP4.86
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
CID 87488048
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625588
N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625569
N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625570

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 141118321) is N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(COc1cc(C#N)ccc1Cl)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is DICDSZHFJHITDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS/c1-18(10-25,11-27-16-8-12(9-24)2-7-15(16)20)26-17(28)13-3-5-14(6-4-13)19(21,22)23/h2-8H,11H2,1H3,(H,26,28).
What are the key properties of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 423.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 141118321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).