3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide

C9H6Cl2N4OS2 — CID 65474758

IUPAC3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H6Cl2N4OS2/c10-3-1-4(11)8-9(15-18-14-8)7(3)13-6(16)2-5(12)17/h1H,2H2,(H2,12,17)(H,13,16)
InChIKeyLXELEQNUSQKFQD-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.61
Rot. Bonds3

About 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide

3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide (PubChem CID 65474758) has the molecular formula C9H6Cl2N4OS2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
PubChem CID65474758
Molecular FormulaC9H6Cl2N4OS2
Molecular Weight321.21 g/mol
Exact Mass319.94
IUPAC Name3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H6Cl2N4OS2/c10-3-1-4(11)8-9(15-18-14-8)7(3)13-6(16)2-5(12)17/h1H,2H2,(H2,12,17)(H,13,16)
InChIKeyLXELEQNUSQKFQD-UHFFFAOYSA-N
XLogP2.61
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.61
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-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
CID 65475339
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)propanamide
CID 60853817
2-(cyclopropylmethylamino)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 60866735
2-(4-aminopyrazol-1-yl)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 65474419
3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide
CID 28993502
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide
CID 60851320
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)cyclopropanecarboxamide
CID 64593204
4-bromo-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 60955307
2-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylpentanamide
CID 60847013
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2-methylpropanamide
CID 65474663
1-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)cyclopentane-1-carboxamide
CID 60852266

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide (CID 65474758) is 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
The InChIKey is LXELEQNUSQKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4OS2/c10-3-1-4(11)8-9(15-18-14-8)7(3)13-6(16)2-5(12)17/h1H,2H2,(H2,12,17)(H,13,16).
What are the key properties of 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide?
3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide has a molecular weight of 321.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 65474758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).