2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine

C14H20N4O2S — CID 80698347

IUPAC2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2S/c1-3-4-5-10(8-15)17-11-6-12-14(21-9(2)16-12)7-13(11)18(19)20/h6-7,10,17H,3-5,8,15H2,1-2H3
InChIKeyXUWTUXGBIUBKGH-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.44
Rot. Bonds7

About 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine

2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine (PubChem CID 80698347) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
PubChem CID80698347
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2S/c1-3-4-5-10(8-15)17-11-6-12-14(21-9(2)16-12)7-13(11)18(19)20/h6-7,10,17H,3-5,8,15H2,1-2H3
InChIKeyXUWTUXGBIUBKGH-UHFFFAOYSA-N
XLogP3.44
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63202898
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
CID 63550367

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine?
The IUPAC name of 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine (CID 80698347) is 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine.
What is the SMILES notation for 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine?
The canonical SMILES for 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine is CCCCC(CN)Nc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine?
The InChIKey is XUWTUXGBIUBKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-4-5-10(8-15)17-11-6-12-14(21-9(2)16-12)7-13(11)18(19)20/h6-7,10,17H,3-5,8,15H2,1-2H3.
What are the key properties of 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine?
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine has a molecular weight of 308.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine is sourced from PubChem (CID 80698347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).