1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine

C13H12N4S — CID 12685915

IUPAC1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
SMILESNc1ccc(Nc2ccc3ncsc3c2)c(N)c1
InChIInChI=1S/C13H12N4S/c14-8-1-3-11(10(15)5-8)17-9-2-4-12-13(6-9)18-7-16-12/h1-7,17H,14-15H2
InChIKeyGYEMMNQGSXVGBR-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.20
Rot. Bonds2

About 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine

1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine (PubChem CID 12685915) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
PubChem CID12685915
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
SMILESNc1ccc(Nc2ccc3ncsc3c2)c(N)c1
InChIInChI=1S/C13H12N4S/c14-8-1-3-11(10(15)5-8)17-9-2-4-12-13(6-9)18-7-16-12/h1-7,17H,14-15H2
InChIKeyGYEMMNQGSXVGBR-UHFFFAOYSA-N
XLogP3.20
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine 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

2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
4-N-(1,3-benzothiazol-6-yl)pyridine-3,4-diamine
CID 107802796
methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate
CID 107800530
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 107802835
1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107802771
5-N-(1,3-benzothiazol-6-yl)pyridine-3,5-diamine
CID 107801971
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773
2-N-(1,3-benzothiazol-6-yl)-3-methylpyridine-2,5-diamine
CID 107802776
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
CID 107806262
2-N-(1,3-benzothiazol-6-yl)-6-methylpyridine-2,5-diamine
CID 107802793

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine?
The IUPAC name of 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine (CID 12685915) is 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine is Nc1ccc(Nc2ccc3ncsc3c2)c(N)c1.
What is the InChIKey of 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine?
The InChIKey is GYEMMNQGSXVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-8-1-3-11(10(15)5-8)17-9-2-4-12-13(6-9)18-7-16-12/h1-7,17H,14-15H2.
What are the key properties of 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine?
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine has a molecular weight of 256.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 12685915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).