3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide

C13H18N4S — CID 66355709

IUPAC3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1snc2ccccc12)C(C)C
InChIInChI=1S/C13H18N4S/c1-9(2)17(8-7-12(14)15)13-10-5-3-4-6-11(10)16-18-13/h3-6,9H,7-8H2,1-2H3,(H3,14,15)
InChIKeyDUAMNTUPRVLGGE-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.84
Rot. Bonds5

About 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide

3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide (PubChem CID 66355709) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide.

Molecular Properties

Compound Name3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide
PubChem CID66355709
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1snc2ccccc12)C(C)C
InChIInChI=1S/C13H18N4S/c1-9(2)17(8-7-12(14)15)13-10-5-3-4-6-11(10)16-18-13/h3-6,9H,7-8H2,1-2H3,(H3,14,15)
InChIKeyDUAMNTUPRVLGGE-UHFFFAOYSA-N
XLogP2.84
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.84
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 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide?
The IUPAC name of 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide (CID 66355709) is 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide.
What is the SMILES notation for 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide?
The canonical SMILES for 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide is [H]/N=C(\N)CCN(c1snc2ccccc12)C(C)C.
What is the InChIKey of 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide?
The InChIKey is DUAMNTUPRVLGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9(2)17(8-7-12(14)15)13-10-5-3-4-6-11(10)16-18-13/h3-6,9H,7-8H2,1-2H3,(H3,14,15).
What are the key properties of 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide?
3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide has a molecular weight of 262.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide is sourced from PubChem (CID 66355709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).