N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine

C14H13N3S — CID 66356587

IUPACN-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine
SMILESNc1cccc(CNc2snc3ccccc23)c1
InChIInChI=1S/C14H13N3S/c15-11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)17-18-14/h1-8,16H,9,15H2
InChIKeyNHGALNRWDOUZQV-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.49
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine

N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine (PubChem CID 66356587) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine
PubChem CID66356587
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC NameN-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine
SMILESNc1cccc(CNc2snc3ccccc23)c1
InChIInChI=1S/C14H13N3S/c15-11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)17-18-14/h1-8,16H,9,15H2
InChIKeyNHGALNRWDOUZQV-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine (CID 66356587) is N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine is Nc1cccc(CNc2snc3ccccc23)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine?
The InChIKey is NHGALNRWDOUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-11-5-3-4-10(8-11)9-16-14-12-6-1-2-7-13(12)17-18-14/h1-8,16H,9,15H2.
What are the key properties of N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine?
N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine has a molecular weight of 255.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66356587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).