2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide

C9H9Cl2N5OS — CID 77067551

IUPAC2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
SMILESCC(Nc1c(Cl)cc(Cl)c2nsnc12)C(N)=NO
InChIInChI=1S/C9H9Cl2N5OS/c1-3(9(12)14-17)13-6-4(10)2-5(11)7-8(6)16-18-15-7/h2-3,13,17H,1H3,(H2,12,14)
InChIKeyJGARDEUYKCMMOB-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.54
Rot. Bonds3

About 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide

2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide (PubChem CID 77067551) has the molecular formula C9H9Cl2N5OS and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
PubChem CID77067551
Molecular FormulaC9H9Cl2N5OS
Molecular Weight306.18 g/mol
Exact Mass304.99
IUPAC Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
SMILESCC(Nc1c(Cl)cc(Cl)c2nsnc12)C(N)=NO
InChIInChI=1S/C9H9Cl2N5OS/c1-3(9(12)14-17)13-6-4(10)2-5(11)7-8(6)16-18-15-7/h2-3,13,17H,1H3,(H2,12,14)
InChIKeyJGARDEUYKCMMOB-UHFFFAOYSA-N
XLogP2.54
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
CID 77067552
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2-methylpropanamide
CID 65474663
5,7-dichloro-N-methyl-2,1,3-benzothiadiazol-4-amine
CID 63090384
N'-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanimidamide
CID 65452782
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
CID 61455279
3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65474758
5,7-dichloro-N-[1-(furan-2-yl)propan-2-yl]-2,1,3-benzothiadiazol-4-amine
CID 63447168
2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
CID 65475339
2-(3-chloro-4-methylanilino)-N'-hydroxypropanimidamide
CID 77027050
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)propanamide
CID 60853817
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 65473888
2-(2,6-difluoroanilino)-N'-hydroxypropanimidamide
CID 77028561

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide (CID 77067551) is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide is CC(Nc1c(Cl)cc(Cl)c2nsnc12)C(N)=NO.
What is the InChIKey of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
The InChIKey is JGARDEUYKCMMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5OS/c1-3(9(12)14-17)13-6-4(10)2-5(11)7-8(6)16-18-15-7/h2-3,13,17H,1H3,(H2,12,14).
What are the key properties of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide has a molecular weight of 306.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77067551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).