2,6-dichlorobenzenecarbothioamide

C7H5Cl2NS — CID 2734819

IUPAC2,6-dichlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Cl
InChIInChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
InChIKeyKGKGSIUWJCAFPX-UHFFFAOYSA-N
MW206.10 g/mol
LogP2.63
Rot. Bonds1

About 2,6-dichlorobenzenecarbothioamide

2,6-dichlorobenzenecarbothioamide (PubChem CID 2734819) has the molecular formula C7H5Cl2NS and a molecular weight of 206.10 g/mol. Its IUPAC name is 2,6-dichlorobenzenecarbothioamide.

Molecular Properties

Compound Name2,6-dichlorobenzenecarbothioamide
PubChem CID2734819
Molecular FormulaC7H5Cl2NS
Molecular Weight206.10 g/mol
Exact Mass204.95
IUPAC Name2,6-dichlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Cl
InChIInChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
InChIKeyKGKGSIUWJCAFPX-UHFFFAOYSA-N
XLogP2.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 52.63
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 2,6-dichlorobenzenecarbothioamide?
The IUPAC name of 2,6-dichlorobenzenecarbothioamide (CID 2734819) is 2,6-dichlorobenzenecarbothioamide.
What is the SMILES notation for 2,6-dichlorobenzenecarbothioamide?
The canonical SMILES for 2,6-dichlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichlorobenzenecarbothioamide?
The InChIKey is KGKGSIUWJCAFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11).
What are the key properties of 2,6-dichlorobenzenecarbothioamide?
2,6-dichlorobenzenecarbothioamide has a molecular weight of 206.10 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorobenzenecarbothioamide is sourced from PubChem (CID 2734819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).