4-chloro-2,1,3-benzothiadiazol-7-amine

C6H4ClN3S — CID 5297382

IUPAC4-chloro-2,1,3-benzothiadiazol-7-amine
SMILESNc1ccc(Cl)c2nsnc12
InChIInChI=1S/C6H4ClN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2
InChIKeyNQOQXUUAJLXBGH-UHFFFAOYSA-N
MW185.64 g/mol
LogP1.93
Rot. Bonds

About 4-chloro-2,1,3-benzothiadiazol-7-amine

4-chloro-2,1,3-benzothiadiazol-7-amine (PubChem CID 5297382) has the molecular formula C6H4ClN3S and a molecular weight of 185.64 g/mol. Its IUPAC name is 4-chloro-2,1,3-benzothiadiazol-7-amine.

Molecular Properties

Compound Name4-chloro-2,1,3-benzothiadiazol-7-amine
PubChem CID5297382
Molecular FormulaC6H4ClN3S
Molecular Weight185.64 g/mol
Exact Mass184.98
IUPAC Name4-chloro-2,1,3-benzothiadiazol-7-amine
SMILESNc1ccc(Cl)c2nsnc12
InChIInChI=1S/C6H4ClN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2
InChIKeyNQOQXUUAJLXBGH-UHFFFAOYSA-N
XLogP1.93
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,1,3-Benzothiadiazol-4-amine
CID 69845
NBD-Cl
CID 25043
6-chloro-2-phenyl-2H-benzotriazol-5-amine
CID 736374
7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2735302
4-Chloro-2,1,3-benzothiadiazole
CID 305689
5-Chloro-4-nitro-2,1,3-benzoxadiazole
CID 533911
4-Amino-5-chloro-2,1,3-benzothiadiazole
CID 771620
5-Chloro-4-(hydroxy(oxido)amino)-2,1,3-benzothiadiazole
CID 305449
5-Chloro-2,1,3-benzothiadiazole
CID 284123
5,6-Dichlorobenzo[c][1,2,5]thiadiazole
CID 305495
Benzofurazan, 4-chloro-7-nitro-, 3-oxide
CID 29050
5,7-Dichloro-2,1,3-benzothiadiazol-4-amine
CID 305681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,1,3-benzothiadiazol-7-amine?
The IUPAC name of 4-chloro-2,1,3-benzothiadiazol-7-amine (CID 5297382) is 4-chloro-2,1,3-benzothiadiazol-7-amine.
What is the SMILES notation for 4-chloro-2,1,3-benzothiadiazol-7-amine?
The canonical SMILES for 4-chloro-2,1,3-benzothiadiazol-7-amine is Nc1ccc(Cl)c2nsnc12.
What is the InChIKey of 4-chloro-2,1,3-benzothiadiazol-7-amine?
The InChIKey is NQOQXUUAJLXBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2.
What are the key properties of 4-chloro-2,1,3-benzothiadiazol-7-amine?
4-chloro-2,1,3-benzothiadiazol-7-amine has a molecular weight of 185.64 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,1,3-benzothiadiazol-7-amine is sourced from PubChem (CID 5297382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).