N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine

C14H19N3O2S — CID 115326079

IUPACN-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC(C)CCCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-10(2)5-3-4-8-15-11-6-7-12-13(16-9-20-12)14(11)17(18)19/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyDQGTTZBROZZLSJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.44
Rot. Bonds7

About N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine

N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 115326079) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID115326079
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC(C)CCCCNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-10(2)5-3-4-8-15-11-6-7-12-13(16-9-20-12)14(11)17(18)19/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyDQGTTZBROZZLSJ-UHFFFAOYSA-N
XLogP4.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine (CID 115326079) is N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine is CC(C)CCCCNc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is DQGTTZBROZZLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)5-3-4-8-15-11-6-7-12-13(16-9-20-12)14(11)17(18)19/h6-7,9-10,15H,3-5,8H2,1-2H3.
What are the key properties of N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine?
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 293.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 115326079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).