[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate

C16H12ClF4NS2 — CID 162534860

IUPAC[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1cc(F)ccc1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H12ClF4NS2/c1-22(2)15(23)24-14-8-10(18)4-5-11(14)12-7-9(16(19,20)21)3-6-13(12)17/h3-8H,1-2H3
InChIKeyNSSYTSAMBCVCPV-UHFFFAOYSA-N
MW393.86 g/mol
LogP6.10
Rot. Bonds2

About [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate

[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate (PubChem CID 162534860) has the molecular formula C16H12ClF4NS2 and a molecular weight of 393.86 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate
PubChem CID162534860
Molecular FormulaC16H12ClF4NS2
Molecular Weight393.86 g/mol
Exact Mass393.00
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1cc(F)ccc1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H12ClF4NS2/c1-22(2)15(23)24-14-8-10(18)4-5-11(14)12-7-9(16(19,20)21)3-6-13(12)17/h3-8H,1-2H3
InChIKeyNSSYTSAMBCVCPV-UHFFFAOYSA-N
XLogP6.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653758
1,4-dichloro-2-[2-fluoro-5-(trifluoromethyl)phenyl]benzene
CID 134618163
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
3-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-dimethylaniline
CID 162537631
(1S,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131404288
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylhydrazine
CID 82080672
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate (CID 162534860) is [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1cc(F)ccc1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate?
The InChIKey is NSSYTSAMBCVCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NS2/c1-22(2)15(23)24-14-8-10(18)4-5-11(14)12-7-9(16(19,20)21)3-6-13(12)17/h3-8H,1-2H3.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate?
[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate has a molecular weight of 393.86 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 162534860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).