2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine

C14H12N2S2 — CID 79206609

IUPAC2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(CSc3ccccc3)sc2c1
InChIInChI=1S/C14H12N2S2/c15-10-6-7-12-13(8-10)18-14(16-12)9-17-11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyYQXNRYZNMLRBNH-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.17
Rot. Bonds3

About 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine

2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine (PubChem CID 79206609) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine
PubChem CID79206609
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(CSc3ccccc3)sc2c1
InChIInChI=1S/C14H12N2S2/c15-10-6-7-12-13(8-10)18-14(16-12)9-17-11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyYQXNRYZNMLRBNH-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
CID 104631200
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
CID 86075020
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
CID 66204024
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
CID 2875916
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
CID 104631179
3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine (CID 79206609) is 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(CSc3ccccc3)sc2c1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine?
The InChIKey is YQXNRYZNMLRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c15-10-6-7-12-13(8-10)18-14(16-12)9-17-11-4-2-1-3-5-11/h1-8H,9,15H2.
What are the key properties of 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine?
2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine has a molecular weight of 272.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 79206609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).