3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide

C9H7ClN4OS2 — CID 65476115

IUPAC3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H7ClN4OS2/c10-4-1-2-5-9(14-17-13-5)8(4)12-7(15)3-6(11)16/h1-2H,3H2,(H2,11,16)(H,12,15)
InChIKeyWVIQZXRDHWPBJL-UHFFFAOYSA-N
MW286.77 g/mol
LogP1.96
Rot. Bonds3

About 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide

3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide (PubChem CID 65476115) has the molecular formula C9H7ClN4OS2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
PubChem CID65476115
Molecular FormulaC9H7ClN4OS2
Molecular Weight286.77 g/mol
Exact Mass285.97
IUPAC Name3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H7ClN4OS2/c10-4-1-2-5-9(14-17-13-5)8(4)12-7(15)3-6(11)16/h1-2H,3H2,(H2,11,16)(H,12,15)
InChIKeyWVIQZXRDHWPBJL-UHFFFAOYSA-N
XLogP1.96
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65474758
2-amino-N-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-2-oxoethyl]acetamide
CID 65475114
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-carbamoyl-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]acetamide
CID 65475451
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 65474532
2-(4-tert-butylphenoxy)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 17098726
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
6-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-ethylhexanamide
CID 65473951
2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 115432610
2,5-dichloro-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 17274617
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzamide
CID 6471882

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide (CID 65476115) is 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
The InChIKey is WVIQZXRDHWPBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS2/c10-4-1-2-5-9(14-17-13-5)8(4)12-7(15)3-6(11)16/h1-2H,3H2,(H2,11,16)(H,12,15).
What are the key properties of 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide has a molecular weight of 286.77 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 65476115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).