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

C14H19N3O2S — CID 63199802

IUPAC3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-4-7-15-10(3)9(2)11-5-6-12-13(16-8-20-12)14(11)17(18)19/h5-6,8-10,15H,4,7H2,1-3H3
InChIKeyDWZLUNXABISPAK-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.70
Rot. Bonds6

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

3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine (PubChem CID 63199802) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine
PubChem CID63199802
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-4-7-15-10(3)9(2)11-5-6-12-13(16-8-20-12)14(11)17(18)19/h5-6,8-10,15H,4,7H2,1-3H3
InChIKeyDWZLUNXABISPAK-UHFFFAOYSA-N
XLogP3.70
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.70
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 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine?
The IUPAC name of 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine (CID 63199802) is 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine?
The canonical SMILES for 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine is CCCNC(C)C(C)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine?
The InChIKey is DWZLUNXABISPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-7-15-10(3)9(2)11-5-6-12-13(16-8-20-12)14(11)17(18)19/h5-6,8-10,15H,4,7H2,1-3H3.
What are the key properties of 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine?
3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine has a molecular weight of 293.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 63199802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).