2,3,4,5-tetrachlorobenzenecarbothioamide

C7H3Cl4NS — CID 54290257

IUPAC2,3,4,5-tetrachlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl4NS/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H2,12,13)
InChIKeyRWZUAUISPOFUMB-UHFFFAOYSA-N
MW274.99 g/mol
LogP3.93
Rot. Bonds1

About 2,3,4,5-tetrachlorobenzenecarbothioamide

2,3,4,5-tetrachlorobenzenecarbothioamide (PubChem CID 54290257) has the molecular formula C7H3Cl4NS and a molecular weight of 274.99 g/mol. Its IUPAC name is 2,3,4,5-tetrachlorobenzenecarbothioamide.

Molecular Properties

Compound Name2,3,4,5-tetrachlorobenzenecarbothioamide
PubChem CID54290257
Molecular FormulaC7H3Cl4NS
Molecular Weight274.99 g/mol
Exact Mass272.87
IUPAC Name2,3,4,5-tetrachlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl4NS/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H2,12,13)
InChIKeyRWZUAUISPOFUMB-UHFFFAOYSA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.99
LogP ≤ 53.93
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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Related Compounds

2-bromo-4,5-dichlorobenzenecarbothioamide
CID 134588977
2,3,4,5-tetrachlorobenzoyl bromide
CID 163798152
(2,3,4,5-tetrachlorobenzoyl) 2,3,4,5-tetrachlorobenzoate
CID 11762843
2-chlorobenzenecarbothioamide
CID 139147259
2-amino-3,5-dichlorobenzenecarbothioamide
CID 5384826
1,2,3,4,5-pentachlorobenzene;sulfane
CID 20531825
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
2,3,4,5,6-pentachlorobenzenecarbothioamide
CID 171616201
5-chloro-4-methoxy-2-methylbenzenecarbothioamide
CID 82492980
5-chloro-2-hydroxybenzenecarbothioamide
CID 135760562
5-amino-2,3-dichlorobenzamide
CID 107183127
formic acid;1,2,3,4,5-pentachlorobenzene
CID 159674578

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachlorobenzenecarbothioamide?
The IUPAC name of 2,3,4,5-tetrachlorobenzenecarbothioamide (CID 54290257) is 2,3,4,5-tetrachlorobenzenecarbothioamide.
What is the SMILES notation for 2,3,4,5-tetrachlorobenzenecarbothioamide?
The canonical SMILES for 2,3,4,5-tetrachlorobenzenecarbothioamide is NC(=S)c1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5-tetrachlorobenzenecarbothioamide?
The InChIKey is RWZUAUISPOFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl4NS/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H2,12,13).
What are the key properties of 2,3,4,5-tetrachlorobenzenecarbothioamide?
2,3,4,5-tetrachlorobenzenecarbothioamide has a molecular weight of 274.99 g/mol, XLogP of 3.93, 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-tetrachlorobenzenecarbothioamide is sourced from PubChem (CID 54290257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).