6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile

C15H12N4S — CID 58427736

IUPAC6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(NCc3cccc(N)c3)cc2s1
InChIInChI=1S/C15H12N4S/c16-8-15-19-13-5-4-12(7-14(13)20-15)18-9-10-2-1-3-11(17)6-10/h1-7,18H,9,17H2
InChIKeyLEWXUYWINQXPJB-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.36
Rot. Bonds3

About 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile

6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile (PubChem CID 58427736) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile
PubChem CID58427736
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(NCc3cccc(N)c3)cc2s1
InChIInChI=1S/C15H12N4S/c16-8-15-19-13-5-4-12(7-14(13)20-15)18-9-10-2-1-3-11(17)6-10/h1-7,18H,9,17H2
InChIKeyLEWXUYWINQXPJB-UHFFFAOYSA-N
XLogP3.36
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile
CID 58427763
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine
CID 20542479
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride
CID 70546095
3-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682648
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
2-[(3-aminophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 62500425
6-[(3-aminophenyl)methylamino]pyridine-3-carbonitrile
CID 55084059
3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
CID 58427735
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
N-[(3,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231098
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750

Frequently Asked Questions

What is the IUPAC name of 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile (CID 58427736) is 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc(NCc3cccc(N)c3)cc2s1.
What is the InChIKey of 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is LEWXUYWINQXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c16-8-15-19-13-5-4-12(7-14(13)20-15)18-9-10-2-1-3-11(17)6-10/h1-7,18H,9,17H2.
What are the key properties of 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile?
6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-aminophenyl)methylamino]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 58427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).