2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide

C11H10Cl2N4OS2 — CID 65475339

IUPAC2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
SMILESCCC(C(=O)Nc1c(Cl)cc(Cl)c2nsnc12)C(N)=S
InChIInChI=1S/C11H10Cl2N4OS2/c1-2-4(10(14)19)11(18)15-7-5(12)3-6(13)8-9(7)17-20-16-8/h3-4H,2H2,1H3,(H2,14,19)(H,15,18)
InChIKeyBSUQKAAJLZJOCS-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.25
Rot. Bonds4

About 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide

2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide (PubChem CID 65475339) has the molecular formula C11H10Cl2N4OS2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
PubChem CID65475339
Molecular FormulaC11H10Cl2N4OS2
Molecular Weight349.27 g/mol
Exact Mass347.97
IUPAC Name2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
SMILESCCC(C(=O)Nc1c(Cl)cc(Cl)c2nsnc12)C(N)=S
InChIInChI=1S/C11H10Cl2N4OS2/c1-2-4(10(14)19)11(18)15-7-5(12)3-6(13)8-9(7)17-20-16-8/h3-4H,2H2,1H3,(H2,14,19)(H,15,18)
InChIKeyBSUQKAAJLZJOCS-UHFFFAOYSA-N
XLogP3.25
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide?
The IUPAC name of 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide (CID 65475339) is 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide is CCC(C(=O)Nc1c(Cl)cc(Cl)c2nsnc12)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide?
The InChIKey is BSUQKAAJLZJOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS2/c1-2-4(10(14)19)11(18)15-7-5(12)3-6(13)8-9(7)17-20-16-8/h3-4H,2H2,1H3,(H2,14,19)(H,15,18).
What are the key properties of 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide?
2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide has a molecular weight of 349.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide is sourced from PubChem (CID 65475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).