3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole

C17H20N4OS — CID 168913522

IUPAC3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole
SMILESCCc1nc2ccc(OC)cc2s1.[H]/N=C(\N)c1cccc(N)c1
InChIInChI=1S/C10H11NOS.C7H9N3/c1-3-10-11-8-5-4-7(12-2)6-9(8)13-10;8-6-3-1-2-5(4-6)7(9)10/h4-6H,3H2,1-2H3;1-4H,8H2,(H3,9,10)
InChIKeyDQSPIPVGISMADX-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.42
Rot. Bonds3

About 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole

3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole (PubChem CID 168913522) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole
PubChem CID168913522
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole
SMILESCCc1nc2ccc(OC)cc2s1.[H]/N=C(\N)c1cccc(N)c1
InChIInChI=1S/C10H11NOS.C7H9N3/c1-3-10-11-8-5-4-7(12-2)6-9(8)13-10;8-6-3-1-2-5(4-6)7(9)10/h4-6H,3H2,1-2H3;1-4H,8H2,(H3,9,10)
InChIKeyDQSPIPVGISMADX-UHFFFAOYSA-N
XLogP3.42
TPSA98.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole?
The IUPAC name of 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole (CID 168913522) is 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole is CCc1nc2ccc(OC)cc2s1.[H]/N=C(\N)c1cccc(N)c1.
What is the InChIKey of 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole?
The InChIKey is DQSPIPVGISMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS.C7H9N3/c1-3-10-11-8-5-4-7(12-2)6-9(8)13-10;8-6-3-1-2-5(4-6)7(9)10/h4-6H,3H2,1-2H3;1-4H,8H2,(H3,9,10).
What are the key properties of 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole?
3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole has a molecular weight of 328.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenecarboximidamide;2-ethyl-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 168913522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).