1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine

C11H13N5S — CID 114003331

IUPAC1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc2ncsc2c1
InChIInChI=1S/C11H13N5S/c12-16-11(14-7-1-2-7)15-8-3-4-9-10(5-8)17-6-13-9/h3-7H,1-2,12H2,(H2,14,15,16)
InChIKeyKXEKLYNTZDMJQV-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.69
Rot. Bonds2

About 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine

1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine (PubChem CID 114003331) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine
PubChem CID114003331
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc2ncsc2c1
InChIInChI=1S/C11H13N5S/c12-16-11(14-7-1-2-7)15-8-3-4-9-10(5-8)17-6-13-9/h3-7H,1-2,12H2,(H2,14,15,16)
InChIKeyKXEKLYNTZDMJQV-UHFFFAOYSA-N
XLogP1.69
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine?
The IUPAC name of 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine (CID 114003331) is 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine.
What is the SMILES notation for 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine?
The canonical SMILES for 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine is NN/C(=N\C1CC1)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine?
The InChIKey is KXEKLYNTZDMJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c12-16-11(14-7-1-2-7)15-8-3-4-9-10(5-8)17-6-13-9/h3-7H,1-2,12H2,(H2,14,15,16).
What are the key properties of 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine?
1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine has a molecular weight of 247.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,3-benzothiazol-6-yl)-2-cyclopropylguanidine is sourced from PubChem (CID 114003331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).