2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C12H20N2OS2 — CID 114238457

IUPAC2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCSCCCN(C)c1nc2c(s1)CCCC2O
InChIInChI=1S/C12H20N2OS2/c1-14(7-4-8-16-2)12-13-11-9(15)5-3-6-10(11)17-12/h9,15H,3-8H2,1-2H3
InChIKeyFCAQHBSGLHTLIK-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.70
Rot. Bonds5

About 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 114238457) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID114238457
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCSCCCN(C)c1nc2c(s1)CCCC2O
InChIInChI=1S/C12H20N2OS2/c1-14(7-4-8-16-2)12-13-11-9(15)5-3-6-10(11)17-12/h9,15H,3-8H2,1-2H3
InChIKeyFCAQHBSGLHTLIK-UHFFFAOYSA-N
XLogP2.70
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 114238457) is 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CSCCCN(C)c1nc2c(s1)CCCC2O.
What is the InChIKey of 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is FCAQHBSGLHTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-14(7-4-8-16-2)12-13-11-9(15)5-3-6-10(11)17-12/h9,15H,3-8H2,1-2H3.
What are the key properties of 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 272.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylsulfanylpropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 114238457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).