N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide

C14H15N3S — CID 2727904

IUPACN'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C14H15N3S/c1-17(2)9-15-14-16-13-11-6-4-3-5-10(11)7-8-12(13)18-14/h3-6,9H,7-8H2,1-2H3
InChIKeyQSTYIDFMCLHHCL-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.13
Rot. Bonds2

About N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide

N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 2727904) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide
PubChem CID2727904
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC NameN'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C14H15N3S/c1-17(2)9-15-14-16-13-11-6-4-3-5-10(11)7-8-12(13)18-14/h3-6,9H,7-8H2,1-2H3
InChIKeyQSTYIDFMCLHHCL-UHFFFAOYSA-N
XLogP3.13
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide (CID 2727904) is N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide is CN(C)C=Nc1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is QSTYIDFMCLHHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17(2)9-15-14-16-13-11-6-4-3-5-10(11)7-8-12(13)18-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide?
N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 257.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2727904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).