3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide

C16H11Cl2F3N2O2S — CID 157376423

IUPAC3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide
SMILESCOc1cc(Cl)cc(C#N)c1.NC(=S)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF3NOS.C8H6ClNO/c9-5-1-4(7(13)15)2-6(3-5)14-8(10,11)12;1-11-8-3-6(5-10)2-7(9)4-8/h1-3H,(H2,13,15);2-4H,1H3
InChIKeyBKJMYEISDPSHIG-UHFFFAOYSA-N
MW423.24 g/mol
LogP5.09
Rot. Bonds3

About 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide

3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide (PubChem CID 157376423) has the molecular formula C16H11Cl2F3N2O2S and a molecular weight of 423.24 g/mol. Its IUPAC name is 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide
PubChem CID157376423
Molecular FormulaC16H11Cl2F3N2O2S
Molecular Weight423.24 g/mol
Exact Mass421.99
IUPAC Name3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide
SMILESCOc1cc(Cl)cc(C#N)c1.NC(=S)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF3NOS.C8H6ClNO/c9-5-1-4(7(13)15)2-6(3-5)14-8(10,11)12;1-11-8-3-6(5-10)2-7(9)4-8/h1-3H,(H2,13,15);2-4H,1H3
InChIKeyBKJMYEISDPSHIG-UHFFFAOYSA-N
XLogP5.09
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.24
LogP ≤ 55.09
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

2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetic acid
CID 103566207
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
CID 103566244
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile
CID 161239884
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
CID 164791139
CID 164791139
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
3-(difluoromethyl)-5-methoxybenzonitrile
CID 68719258

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide (CID 157376423) is 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide is COc1cc(Cl)cc(C#N)c1.NC(=S)c1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide?
The InChIKey is BKJMYEISDPSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NOS.C8H6ClNO/c9-5-1-4(7(13)15)2-6(3-5)14-8(10,11)12;1-11-8-3-6(5-10)2-7(9)4-8/h1-3H,(H2,13,15);2-4H,1H3.
What are the key properties of 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide?
3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide has a molecular weight of 423.24 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide is sourced from PubChem (CID 157376423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).