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

C9H9Cl2N5OS — CID 77067552

IUPAC3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
SMILESNC(CCNc1c(Cl)cc(Cl)c2nsnc12)=NO
InChIInChI=1S/C9H9Cl2N5OS/c10-4-3-5(11)8-9(16-18-15-8)7(4)13-2-1-6(12)14-17/h3,13,17H,1-2H2,(H2,12,14)
InChIKeyHFITZYPYFCEKQR-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.55
Rot. Bonds4

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

3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide (PubChem CID 77067552) has the molecular formula C9H9Cl2N5OS and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
PubChem CID77067552
Molecular FormulaC9H9Cl2N5OS
Molecular Weight306.18 g/mol
Exact Mass304.99
IUPAC Name3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
SMILESNC(CCNc1c(Cl)cc(Cl)c2nsnc12)=NO
InChIInChI=1S/C9H9Cl2N5OS/c10-4-3-5(11)8-9(16-18-15-8)7(4)13-2-1-6(12)14-17/h3,13,17H,1-2H2,(H2,12,14)
InChIKeyHFITZYPYFCEKQR-UHFFFAOYSA-N
XLogP2.55
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.55
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

2-[2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]ethoxy]ethanol
CID 65474474
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide
CID 77067551
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2-methylpropanamide
CID 65474663
1-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]cyclopentan-1-ol
CID 65473688
N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473505
3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65474758
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 65473888
5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65475630
5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile
CID 65473689
5,7-dichloro-N-methyl-2,1,3-benzothiadiazol-4-amine
CID 63090384
5,7-dichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65473503
3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
CID 43740960

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide (CID 77067552) is 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide is NC(CCNc1c(Cl)cc(Cl)c2nsnc12)=NO.
What is the InChIKey of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
The InChIKey is HFITZYPYFCEKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5OS/c10-4-3-5(11)8-9(16-18-15-8)7(4)13-2-1-6(12)14-17/h3,13,17H,1-2H2,(H2,12,14).
What are the key properties of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide?
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide has a molecular weight of 306.18 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77067552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).