N-(3-propoxypropyl)-2,1-benzothiazol-3-amine

C13H18N2OS — CID 82943856

IUPACN-(3-propoxypropyl)-2,1-benzothiazol-3-amine
SMILESCCCOCCCNc1snc2ccccc12
InChIInChI=1S/C13H18N2OS/c1-2-9-16-10-5-8-14-13-11-6-3-4-7-12(11)15-17-13/h3-4,6-7,14H,2,5,8-10H2,1H3
InChIKeyVUNQCKWKNXZRQP-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.52
Rot. Bonds7

About N-(3-propoxypropyl)-2,1-benzothiazol-3-amine

N-(3-propoxypropyl)-2,1-benzothiazol-3-amine (PubChem CID 82943856) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(3-propoxypropyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-propoxypropyl)-2,1-benzothiazol-3-amine
PubChem CID82943856
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(3-propoxypropyl)-2,1-benzothiazol-3-amine
SMILESCCCOCCCNc1snc2ccccc12
InChIInChI=1S/C13H18N2OS/c1-2-9-16-10-5-8-14-13-11-6-3-4-7-12(11)15-17-13/h3-4,6-7,14H,2,5,8-10H2,1H3
InChIKeyVUNQCKWKNXZRQP-UHFFFAOYSA-N
XLogP3.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-propoxypropyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(3-propoxypropyl)-2,1-benzothiazol-3-amine (CID 82943856) is N-(3-propoxypropyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(3-propoxypropyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(3-propoxypropyl)-2,1-benzothiazol-3-amine is CCCOCCCNc1snc2ccccc12.
What is the InChIKey of N-(3-propoxypropyl)-2,1-benzothiazol-3-amine?
The InChIKey is VUNQCKWKNXZRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-9-16-10-5-8-14-13-11-6-3-4-7-12(11)15-17-13/h3-4,6-7,14H,2,5,8-10H2,1H3.
What are the key properties of N-(3-propoxypropyl)-2,1-benzothiazol-3-amine?
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine has a molecular weight of 250.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propoxypropyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 82943856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).