N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C14H16N2S — CID 963462

IUPACN-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESc1ccc(CNc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C14H16N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-3,6-7H,4-5,8-10H2,(H,15,16)
InChIKeyYCRMVAAMYKKYAU-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.63
Rot. Bonds3

About N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 963462) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID963462
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC NameN-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESc1ccc(CNc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C14H16N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-3,6-7H,4-5,8-10H2,(H,15,16)
InChIKeyYCRMVAAMYKKYAU-UHFFFAOYSA-N
XLogP3.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 963462) is N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is c1ccc(CNc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is YCRMVAAMYKKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-3,6-7H,4-5,8-10H2,(H,15,16).
What are the key properties of N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 244.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 963462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).