1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine

C9H9Cl2N5S — CID 65451151

IUPAC1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine
SMILESCC/N=C(\N)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H9Cl2N5S/c1-2-13-9(12)14-6-4(10)3-5(11)7-8(6)16-17-15-7/h3H,2H2,1H3,(H3,12,13,14)
InChIKeySEMPOSWUBBTFHP-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.74
Rot. Bonds2

About 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine

1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine (PubChem CID 65451151) has the molecular formula C9H9Cl2N5S and a molecular weight of 290.18 g/mol. Its IUPAC name is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine.

Molecular Properties

Compound Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine
PubChem CID65451151
Molecular FormulaC9H9Cl2N5S
Molecular Weight290.18 g/mol
Exact Mass289.00
IUPAC Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine
SMILESCC/N=C(\N)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H9Cl2N5S/c1-2-13-9(12)14-6-4(10)3-5(11)7-8(6)16-17-15-7/h3H,2H2,1H3,(H3,12,13,14)
InChIKeySEMPOSWUBBTFHP-UHFFFAOYSA-N
XLogP2.74
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine?
The IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine (CID 65451151) is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine.
What is the SMILES notation for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine?
The canonical SMILES for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine is CC/N=C(\N)Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine?
The InChIKey is SEMPOSWUBBTFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5S/c1-2-13-9(12)14-6-4(10)3-5(11)7-8(6)16-17-15-7/h3H,2H2,1H3,(H3,12,13,14).
What are the key properties of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine?
1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine has a molecular weight of 290.18 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-ethylguanidine is sourced from PubChem (CID 65451151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).