N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine

C17H18N4O2S — CID 56575945

IUPACN,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-20(2)15(12-6-4-3-5-7-12)11-18-17-19-14-9-8-13(21(22)23)10-16(14)24-17/h3-10,15H,11H2,1-2H3,(H,18,19)
InChIKeyXIQZUXGNAUJIBI-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.92
Rot. Bonds6

About N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine

N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine (PubChem CID 56575945) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
PubChem CID56575945
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-20(2)15(12-6-4-3-5-7-12)11-18-17-19-14-9-8-13(21(22)23)10-16(14)24-17/h3-10,15H,11H2,1-2H3,(H,18,19)
InChIKeyXIQZUXGNAUJIBI-UHFFFAOYSA-N
XLogP3.92
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575485
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine (CID 56575945) is N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine is CN(C)C(CNc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine?
The InChIKey is XIQZUXGNAUJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20(2)15(12-6-4-3-5-7-12)11-18-17-19-14-9-8-13(21(22)23)10-16(14)24-17/h3-10,15H,11H2,1-2H3,(H,18,19).
What are the key properties of N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine?
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine has a molecular weight of 342.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 56575945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).