2-(2-methyl-1,3-benzothiazol-5-yl)guanidine

C9H10N4S — CID 18697929

IUPAC2-(2-methyl-1,3-benzothiazol-5-yl)guanidine
SMILESCc1nc2cc(N=C(N)N)ccc2s1
InChIInChI=1S/C9H10N4S/c1-5-12-7-4-6(13-9(10)11)2-3-8(7)14-5/h2-4H,1H3,(H4,10,11,13)
InChIKeyQJLNNSPIQAPYLY-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.51
Rot. Bonds1

About 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine

2-(2-methyl-1,3-benzothiazol-5-yl)guanidine (PubChem CID 18697929) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzothiazol-5-yl)guanidine
PubChem CID18697929
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name2-(2-methyl-1,3-benzothiazol-5-yl)guanidine
SMILESCc1nc2cc(N=C(N)N)ccc2s1
InChIInChI=1S/C9H10N4S/c1-5-12-7-4-6(13-9(10)11)2-3-8(7)14-5/h2-4H,1H3,(H4,10,11,13)
InChIKeyQJLNNSPIQAPYLY-UHFFFAOYSA-N
XLogP1.51
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine?
The IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine (CID 18697929) is 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine.
What is the SMILES notation for 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine?
The canonical SMILES for 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine is Cc1nc2cc(N=C(N)N)ccc2s1.
What is the InChIKey of 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine?
The InChIKey is QJLNNSPIQAPYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-5-12-7-4-6(13-9(10)11)2-3-8(7)14-5/h2-4H,1H3,(H4,10,11,13).
What are the key properties of 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine?
2-(2-methyl-1,3-benzothiazol-5-yl)guanidine has a molecular weight of 206.27 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzothiazol-5-yl)guanidine is sourced from PubChem (CID 18697929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).