2,3,5-trichlorobenzenecarbothioamide

C7H4Cl3NS — CID 24814779

IUPAC2,3,5-trichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H4Cl3NS/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)
InChIKeyDLNSLRQNFVIRSA-UHFFFAOYSA-N
MW240.54 g/mol
LogP3.28
Rot. Bonds1

About 2,3,5-trichlorobenzenecarbothioamide

2,3,5-trichlorobenzenecarbothioamide (PubChem CID 24814779) has the molecular formula C7H4Cl3NS and a molecular weight of 240.54 g/mol. Its IUPAC name is 2,3,5-trichlorobenzenecarbothioamide.

Molecular Properties

Compound Name2,3,5-trichlorobenzenecarbothioamide
PubChem CID24814779
Molecular FormulaC7H4Cl3NS
Molecular Weight240.54 g/mol
Exact Mass238.91
IUPAC Name2,3,5-trichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7H4Cl3NS/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)
InChIKeyDLNSLRQNFVIRSA-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichlorobenzenecarbothioamide?
The IUPAC name of 2,3,5-trichlorobenzenecarbothioamide (CID 24814779) is 2,3,5-trichlorobenzenecarbothioamide.
What is the SMILES notation for 2,3,5-trichlorobenzenecarbothioamide?
The canonical SMILES for 2,3,5-trichlorobenzenecarbothioamide is NC(=S)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichlorobenzenecarbothioamide?
The InChIKey is DLNSLRQNFVIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NS/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12).
What are the key properties of 2,3,5-trichlorobenzenecarbothioamide?
2,3,5-trichlorobenzenecarbothioamide has a molecular weight of 240.54 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichlorobenzenecarbothioamide is sourced from PubChem (CID 24814779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).