7-N-methyl-1,3-benzothiazole-2,4,7-triamine

C8H10N4S — CID 87846188

IUPAC7-N-methyl-1,3-benzothiazole-2,4,7-triamine
SMILESCNc1ccc(N)c2nc(N)sc12
InChIInChI=1S/C8H10N4S/c1-11-5-3-2-4(9)6-7(5)13-8(10)12-6/h2-3,11H,9H2,1H3,(H2,10,12)
InChIKeyQKFKFNDXSSMTBZ-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.50
Rot. Bonds1

About 7-N-methyl-1,3-benzothiazole-2,4,7-triamine

7-N-methyl-1,3-benzothiazole-2,4,7-triamine (PubChem CID 87846188) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is 7-N-methyl-1,3-benzothiazole-2,4,7-triamine.

Molecular Properties

Compound Name7-N-methyl-1,3-benzothiazole-2,4,7-triamine
PubChem CID87846188
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name7-N-methyl-1,3-benzothiazole-2,4,7-triamine
SMILESCNc1ccc(N)c2nc(N)sc12
InChIInChI=1S/C8H10N4S/c1-11-5-3-2-4(9)6-7(5)13-8(10)12-6/h2-3,11H,9H2,1H3,(H2,10,12)
InChIKeyQKFKFNDXSSMTBZ-UHFFFAOYSA-N
XLogP1.50
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-1,3-benzothiazole-2,4,7-triamine?
The IUPAC name of 7-N-methyl-1,3-benzothiazole-2,4,7-triamine (CID 87846188) is 7-N-methyl-1,3-benzothiazole-2,4,7-triamine.
What is the SMILES notation for 7-N-methyl-1,3-benzothiazole-2,4,7-triamine?
The canonical SMILES for 7-N-methyl-1,3-benzothiazole-2,4,7-triamine is CNc1ccc(N)c2nc(N)sc12.
What is the InChIKey of 7-N-methyl-1,3-benzothiazole-2,4,7-triamine?
The InChIKey is QKFKFNDXSSMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c1-11-5-3-2-4(9)6-7(5)13-8(10)12-6/h2-3,11H,9H2,1H3,(H2,10,12).
What are the key properties of 7-N-methyl-1,3-benzothiazole-2,4,7-triamine?
7-N-methyl-1,3-benzothiazole-2,4,7-triamine has a molecular weight of 194.26 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-1,3-benzothiazole-2,4,7-triamine is sourced from PubChem (CID 87846188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).