3-(aminomethyl)-1,2-benzothiazol-4-amine

C8H9N3S — CID 84767967

IUPAC3-(aminomethyl)-1,2-benzothiazol-4-amine
SMILESNCc1nsc2cccc(N)c12
InChIInChI=1S/C8H9N3S/c9-4-6-8-5(10)2-1-3-7(8)12-11-6/h1-3H,4,9-10H2
InChIKeyHMQVQRCTOPZELO-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.34
Rot. Bonds1

About 3-(aminomethyl)-1,2-benzothiazol-4-amine

3-(aminomethyl)-1,2-benzothiazol-4-amine (PubChem CID 84767967) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 3-(aminomethyl)-1,2-benzothiazol-4-amine.

Molecular Properties

Compound Name3-(aminomethyl)-1,2-benzothiazol-4-amine
PubChem CID84767967
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name3-(aminomethyl)-1,2-benzothiazol-4-amine
SMILESNCc1nsc2cccc(N)c12
InChIInChI=1S/C8H9N3S/c9-4-6-8-5(10)2-1-3-7(8)12-11-6/h1-3H,4,9-10H2
InChIKeyHMQVQRCTOPZELO-UHFFFAOYSA-N
XLogP1.34
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-1,2-benzothiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluoro-5-methyl-1,2-benzothiazol-3-yl)methanamine
CID 165480744
(5-fluoro-4-methoxy-1,2-benzothiazol-3-yl)methanamine
CID 165480750
4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
CID 84780187
2-(1,2-benzothiazol-3-yl)ethanamine;hydrochloride
CID 10375968
2-(aminomethyl)benzene-1,3-diamine
CID 18451650
[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117367828
4-(1,2-benzothiazol-3-yl)butan-1-ol
CID 22012183
2-(aminomethyl)aniline;hydrochloride
CID 69170371
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
[1]benzothiolo[2,3-c]pyridin-5-amine
CID 134527506
2-iodo-3-methyl-1-benzothiophen-4-amine
CID 130788970
4-amino-2-sulfanyl-1-benzothiophen-3-ol
CID 130955599

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,2-benzothiazol-4-amine?
The IUPAC name of 3-(aminomethyl)-1,2-benzothiazol-4-amine (CID 84767967) is 3-(aminomethyl)-1,2-benzothiazol-4-amine.
What is the SMILES notation for 3-(aminomethyl)-1,2-benzothiazol-4-amine?
The canonical SMILES for 3-(aminomethyl)-1,2-benzothiazol-4-amine is NCc1nsc2cccc(N)c12.
What is the InChIKey of 3-(aminomethyl)-1,2-benzothiazol-4-amine?
The InChIKey is HMQVQRCTOPZELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c9-4-6-8-5(10)2-1-3-7(8)12-11-6/h1-3H,4,9-10H2.
What are the key properties of 3-(aminomethyl)-1,2-benzothiazol-4-amine?
3-(aminomethyl)-1,2-benzothiazol-4-amine has a molecular weight of 179.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,2-benzothiazol-4-amine is sourced from PubChem (CID 84767967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).