2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide

C8H4Cl2F3NS — CID 2736877

IUPAC2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4Cl2F3NS/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H2,14,15)
InChIKeyZXZUKFXTMAIPTC-UHFFFAOYSA-N
MW274.09 g/mol
LogP3.65
Rot. Bonds1

About 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide

2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 2736877) has the molecular formula C8H4Cl2F3NS and a molecular weight of 274.09 g/mol. Its IUPAC name is 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID2736877
Molecular FormulaC8H4Cl2F3NS
Molecular Weight274.09 g/mol
Exact Mass272.94
IUPAC Name2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4Cl2F3NS/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H2,14,15)
InChIKeyZXZUKFXTMAIPTC-UHFFFAOYSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Chlorthiamid
CID 2734819
2-Chlorothiobenzamide
CID 2734824
2-Chloro-6-fluorobenzene-1-carbothioamide
CID 7745242
Benzenecarbothioamide, 3-chloro-
CID 737238
2,4-Dichlorobenzenecarbothioamide
CID 2734822
2,5-Dichlorobenzene-1-carbothioamide
CID 45040719
3-Chloro-4-fluorothiobenzamide
CID 2779521
2-Chloro-4-(trifluoromethyl)benzenecarbothioamide
CID 2739571
[2,6-Dichloro-4-(trifluoromethyl)phenyl]methanamine
CID 2741111
3,5-Dichlorothiobenzamide
CID 2060896
(2-Chloro-4-(trifluoromethyl)phenyl)methanamine
CID 22337564
3-Chloro-4-(trifluoromethyl)benzylamine
CID 23512744

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide (CID 2736877) is 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZXZUKFXTMAIPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3NS/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H2,14,15).
What are the key properties of 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide?
2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 274.09 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 2736877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).