6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile

C16H14N4S — CID 58427763

IUPAC6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile
SMILESCc1cc(NCc2cccc(N)c2)cc2sc(C#N)nc12
InChIInChI=1S/C16H14N4S/c1-10-5-13(7-14-16(10)20-15(8-17)21-14)19-9-11-3-2-4-12(18)6-11/h2-7,19H,9,18H2,1H3
InChIKeyILAMRJKIZNTFQN-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.67
Rot. Bonds3

About 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile

6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile (PubChem CID 58427763) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile
PubChem CID58427763
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile
SMILESCc1cc(NCc2cccc(N)c2)cc2sc(C#N)nc12
InChIInChI=1S/C16H14N4S/c1-10-5-13(7-14-16(10)20-15(8-17)21-14)19-9-11-3-2-4-12(18)6-11/h2-7,19H,9,18H2,1H3
InChIKeyILAMRJKIZNTFQN-UHFFFAOYSA-N
XLogP3.67
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
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 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile (CID 58427763) is 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile is Cc1cc(NCc2cccc(N)c2)cc2sc(C#N)nc12.
What is the InChIKey of 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile?
The InChIKey is ILAMRJKIZNTFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-10-5-13(7-14-16(10)20-15(8-17)21-14)19-9-11-3-2-4-12(18)6-11/h2-7,19H,9,18H2,1H3.
What are the key properties of 6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile?
6-[(3-aminophenyl)methylamino]-4-methyl-1,3-benzothiazole-2-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.67, 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]-4-methyl-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 58427763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).