N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine

C16H17N3S — CID 956337

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCN(C)c1ccc(CNc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H17N3S/c1-19(2)13-9-7-12(8-10-13)11-17-16-18-14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3,(H,17,18)
InChIKeyKAKSUKWCXLNYED-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.97
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine

N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 956337) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID956337
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCN(C)c1ccc(CNc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H17N3S/c1-19(2)13-9-7-12(8-10-13)11-17-16-18-14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3,(H,17,18)
InChIKeyKAKSUKWCXLNYED-UHFFFAOYSA-N
XLogP3.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine (CID 956337) is N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine is CN(C)c1ccc(CNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is KAKSUKWCXLNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-19(2)13-9-7-12(8-10-13)11-17-16-18-14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3,(H,17,18).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine?
N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 283.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 956337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).