N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine

C13H22N2S — CID 3059985

IUPACN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine
SMILESCCCCNCC1CCc2sc(C)nc2C1
InChIInChI=1S/C13H22N2S/c1-3-4-7-14-9-11-5-6-13-12(8-11)15-10(2)16-13/h11,14H,3-9H2,1-2H3
InChIKeyBVWYQVHGFIEGIY-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.95
Rot. Bonds5

About N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine

N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine (PubChem CID 3059985) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine
PubChem CID3059985
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine
SMILESCCCCNCC1CCc2sc(C)nc2C1
InChIInChI=1S/C13H22N2S/c1-3-4-7-14-9-11-5-6-13-12(8-11)15-10(2)16-13/h11,14H,3-9H2,1-2H3
InChIKeyBVWYQVHGFIEGIY-UHFFFAOYSA-N
XLogP2.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine?
The IUPAC name of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine (CID 3059985) is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine is CCCCNCC1CCc2sc(C)nc2C1.
What is the InChIKey of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine?
The InChIKey is BVWYQVHGFIEGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-4-7-14-9-11-5-6-13-12(8-11)15-10(2)16-13/h11,14H,3-9H2,1-2H3.
What are the key properties of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine?
N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine has a molecular weight of 238.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 3059985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).