N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine

C11H11N3O2S — CID 62399154

IUPACN-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1CC1Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2S/c1-6-4-8(6)13-7-2-3-9-10(12-5-17-9)11(7)14(15)16/h2-3,5-6,8,13H,4H2,1H3
InChIKeyLZFFYHYYAVMOCU-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.02
Rot. Bonds3

About N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine

N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 62399154) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID62399154
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC NameN-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1CC1Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2S/c1-6-4-8(6)13-7-2-3-9-10(12-5-17-9)11(7)14(15)16/h2-3,5-6,8,13H,4H2,1H3
InChIKeyLZFFYHYYAVMOCU-UHFFFAOYSA-N
XLogP3.02
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 63996310
N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451442
cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 106322169
4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
CID 43610403
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
2-methyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61221168
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine (CID 62399154) is N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine is CC1CC1Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is LZFFYHYYAVMOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-6-4-8(6)13-7-2-3-9-10(12-5-17-9)11(7)14(15)16/h2-3,5-6,8,13H,4H2,1H3.
What are the key properties of N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine?
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 249.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 62399154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).