N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine

C13H18N2OS — CID 66329031

IUPACN-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine
SMILESCOCC(Nc1snc2ccccc12)C(C)C
InChIInChI=1S/C13H18N2OS/c1-9(2)12(8-16-3)14-13-10-6-4-5-7-11(10)15-17-13/h4-7,9,12,14H,8H2,1-3H3
InChIKeyICAVDGYGTLVQAD-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.38
Rot. Bonds5

About N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine

N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine (PubChem CID 66329031) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine
PubChem CID66329031
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine
SMILESCOCC(Nc1snc2ccccc12)C(C)C
InChIInChI=1S/C13H18N2OS/c1-9(2)12(8-16-3)14-13-10-6-4-5-7-11(10)15-17-13/h4-7,9,12,14H,8H2,1-3H3
InChIKeyICAVDGYGTLVQAD-UHFFFAOYSA-N
XLogP3.38
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine (CID 66329031) is N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine is COCC(Nc1snc2ccccc12)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine?
The InChIKey is ICAVDGYGTLVQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(2)12(8-16-3)14-13-10-6-4-5-7-11(10)15-17-13/h4-7,9,12,14H,8H2,1-3H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine?
N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine has a molecular weight of 250.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66329031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).