2-chloro-4-(trifluoromethyl)benzenecarbothioamide

C8H5ClF3NS — CID 2739571

IUPAC2-chloro-4-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H5ClF3NS/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
InChIKeyKYQALMDZBAQEFM-UHFFFAOYSA-N
MW239.65 g/mol
LogP2.99
Rot. Bonds1

About 2-chloro-4-(trifluoromethyl)benzenecarbothioamide

2-chloro-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 2739571) has the molecular formula C8H5ClF3NS and a molecular weight of 239.65 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID2739571
Molecular FormulaC8H5ClF3NS
Molecular Weight239.65 g/mol
Exact Mass238.98
IUPAC Name2-chloro-4-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H5ClF3NS/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
InChIKeyKYQALMDZBAQEFM-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(trifluoromethyl)benzenecarbothioamide (CID 2739571) is 2-chloro-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is KYQALMDZBAQEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NS/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14).
What are the key properties of 2-chloro-4-(trifluoromethyl)benzenecarbothioamide?
2-chloro-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 239.65 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 2739571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).