2,3,4,5,6-pentachlorobenzenecarbothioamide

C7H2Cl5NS — CID 171616201

IUPAC2,3,4,5,6-pentachlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H2Cl5NS/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
InChIKeyVYMGVWTYLPQCEZ-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.59
Rot. Bonds1

About 2,3,4,5,6-pentachlorobenzenecarbothioamide

2,3,4,5,6-pentachlorobenzenecarbothioamide (PubChem CID 171616201) has the molecular formula C7H2Cl5NS and a molecular weight of 309.43 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorobenzenecarbothioamide.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorobenzenecarbothioamide
PubChem CID171616201
Molecular FormulaC7H2Cl5NS
Molecular Weight309.43 g/mol
Exact Mass306.84
IUPAC Name2,3,4,5,6-pentachlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H2Cl5NS/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
InChIKeyVYMGVWTYLPQCEZ-UHFFFAOYSA-N
XLogP4.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorobenzenecarbothioamide?
The IUPAC name of 2,3,4,5,6-pentachlorobenzenecarbothioamide (CID 171616201) is 2,3,4,5,6-pentachlorobenzenecarbothioamide.
What is the SMILES notation for 2,3,4,5,6-pentachlorobenzenecarbothioamide?
The canonical SMILES for 2,3,4,5,6-pentachlorobenzenecarbothioamide is NC(=S)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorobenzenecarbothioamide?
The InChIKey is VYMGVWTYLPQCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl5NS/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14).
What are the key properties of 2,3,4,5,6-pentachlorobenzenecarbothioamide?
2,3,4,5,6-pentachlorobenzenecarbothioamide has a molecular weight of 309.43 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorobenzenecarbothioamide is sourced from PubChem (CID 171616201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).