5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine

C10H11Cl2N3S2 — CID 43740891

IUPAC5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine
SMILESCSCCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H11Cl2N3S2/c1-16-4-2-3-13-8-6(11)5-7(12)9-10(8)15-17-14-9/h5,13H,2-4H2,1H3
InChIKeyZSZXVPPXDVQOBZ-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.16
Rot. Bonds5

About 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740891) has the molecular formula C10H11Cl2N3S2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID43740891
Molecular FormulaC10H11Cl2N3S2
Molecular Weight308.26 g/mol
Exact Mass306.98
IUPAC Name5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine
SMILESCSCCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H11Cl2N3S2/c1-16-4-2-3-13-8-6(11)5-7(12)9-10(8)15-17-14-9/h5,13H,2-4H2,1H3
InChIKeyZSZXVPPXDVQOBZ-UHFFFAOYSA-N
XLogP4.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine (CID 43740891) is 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine is CSCCCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ZSZXVPPXDVQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3S2/c1-16-4-2-3-13-8-6(11)5-7(12)9-10(8)15-17-14-9/h5,13H,2-4H2,1H3.
What are the key properties of 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 308.26 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(3-methylsulfanylpropyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).