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

C15H19N3O2S — CID 63996310

IUPACN-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1CCC(Nc2ccc3scnc3c2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C15H19N3O2S/c1-9-3-4-11(10(2)7-9)17-12-5-6-13-14(16-8-21-13)15(12)18(19)20/h5-6,8-11,17H,3-4,7H2,1-2H3
InChIKeyUOEBOIRIARIQQB-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.44
Rot. Bonds3

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

N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 63996310) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID63996310
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1CCC(Nc2ccc3scnc3c2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C15H19N3O2S/c1-9-3-4-11(10(2)7-9)17-12-5-6-13-14(16-8-21-13)15(12)18(19)20/h5-6,8-11,17H,3-4,7H2,1-2H3
InChIKeyUOEBOIRIARIQQB-UHFFFAOYSA-N
XLogP4.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine (CID 63996310) is N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine is CC1CCC(Nc2ccc3scnc3c2[N+](=O)[O-])C(C)C1.
What is the InChIKey of N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is UOEBOIRIARIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-3-4-11(10(2)7-9)17-12-5-6-13-14(16-8-21-13)15(12)18(19)20/h5-6,8-11,17H,3-4,7H2,1-2H3.
What are the key properties of N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine?
N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 305.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 63996310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).