(2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine

C9H16N2S — CID 129016134

IUPAC(2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine
SMILESCC1NC2=C(S1)C(CN)CCC2
InChIInChI=1S/C9H16N2S/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h6-7,11H,2-5,10H2,1H3
InChIKeyZNDFITKYORQKOT-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.64
Rot. Bonds1

About (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine

(2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine (PubChem CID 129016134) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine.

Molecular Properties

Compound Name(2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine
PubChem CID129016134
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name(2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine
SMILESCC1NC2=C(S1)C(CN)CCC2
InChIInChI=1S/C9H16N2S/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h6-7,11H,2-5,10H2,1H3
InChIKeyZNDFITKYORQKOT-UHFFFAOYSA-N
XLogP1.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine?
The IUPAC name of (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine (CID 129016134) is (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine.
What is the SMILES notation for (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine?
The canonical SMILES for (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine is CC1NC2=C(S1)C(CN)CCC2.
What is the InChIKey of (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine?
The InChIKey is ZNDFITKYORQKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h6-7,11H,2-5,10H2,1H3.
What are the key properties of (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine?
(2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine has a molecular weight of 184.31 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine is sourced from PubChem (CID 129016134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).