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

C14H16N2S — CID 2331222

IUPAC3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2c(n1Cc1ccccc1)CCCC2
InChIInChI=1S/C14H16N2S/c15-14-16(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-3,6-7,15H,4-5,8-10H2/b15-14-
InChIKeyTVVGMYAKARPYAQ-PFONDFGASA-N
MW244.36 g/mol
LogP2.96
Rot. Bonds2

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

3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine (PubChem CID 2331222) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine
PubChem CID2331222
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2c(n1Cc1ccccc1)CCCC2
InChIInChI=1S/C14H16N2S/c15-14-16(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-3,6-7,15H,4-5,8-10H2/b15-14-
InChIKeyTVVGMYAKARPYAQ-PFONDFGASA-N
XLogP2.96
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine?
The IUPAC name of 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine (CID 2331222) is 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine is [H]/N=c1\sc2c(n1Cc1ccccc1)CCCC2.
What is the InChIKey of 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine?
The InChIKey is TVVGMYAKARPYAQ-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2S/c15-14-16(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-3,6-7,15H,4-5,8-10H2/b15-14-.
What are the key properties of 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine?
3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine has a molecular weight of 244.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-imine is sourced from PubChem (CID 2331222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).