2,4-dichloro-N-(diethylcarbamothioyl)benzamide

C12H14Cl2N2OS — CID 833379

IUPAC2,4-dichloro-N-(diethylcarbamothioyl)benzamide
SMILESCCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2OS/c1-3-16(4-2)12(18)15-11(17)9-6-5-8(13)7-10(9)14/h5-7H,3-4H2,1-2H3,(H,15,17,18)
InChIKeyBZNDPJVEPAODLF-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.35
Rot. Bonds3

About 2,4-dichloro-N-(diethylcarbamothioyl)benzamide

2,4-dichloro-N-(diethylcarbamothioyl)benzamide (PubChem CID 833379) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 2,4-dichloro-N-(diethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(diethylcarbamothioyl)benzamide
PubChem CID833379
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name2,4-dichloro-N-(diethylcarbamothioyl)benzamide
SMILESCCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2OS/c1-3-16(4-2)12(18)15-11(17)9-6-5-8(13)7-10(9)14/h5-7H,3-4H2,1-2H3,(H,15,17,18)
InChIKeyBZNDPJVEPAODLF-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4-dichloro-N-(diethylcarbamothioyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(diethylcarbamothioyl)benzamide (CID 833379) is 2,4-dichloro-N-(diethylcarbamothioyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(diethylcarbamothioyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(diethylcarbamothioyl)benzamide is CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(diethylcarbamothioyl)benzamide?
The InChIKey is BZNDPJVEPAODLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c1-3-16(4-2)12(18)15-11(17)9-6-5-8(13)7-10(9)14/h5-7H,3-4H2,1-2H3,(H,15,17,18).
What are the key properties of 2,4-dichloro-N-(diethylcarbamothioyl)benzamide?
2,4-dichloro-N-(diethylcarbamothioyl)benzamide has a molecular weight of 305.23 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(diethylcarbamothioyl)benzamide is sourced from PubChem (CID 833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).