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

C12H20N2S — CID 3059983

IUPACN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine
SMILESCc1nc2c(s1)CCC(CNC(C)C)C2
InChIInChI=1S/C12H20N2S/c1-8(2)13-7-10-4-5-12-11(6-10)14-9(3)15-12/h8,10,13H,4-7H2,1-3H3
InChIKeyAWBBKHADPLLIMG-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.55
Rot. Bonds3

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

N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine (PubChem CID 3059983) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine
PubChem CID3059983
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine
SMILESCc1nc2c(s1)CCC(CNC(C)C)C2
InChIInChI=1S/C12H20N2S/c1-8(2)13-7-10-4-5-12-11(6-10)14-9(3)15-12/h8,10,13H,4-7H2,1-3H3
InChIKeyAWBBKHADPLLIMG-UHFFFAOYSA-N
XLogP2.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]propan-2-amine?
The IUPAC name of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine (CID 3059983) is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine is Cc1nc2c(s1)CCC(CNC(C)C)C2.
What is the InChIKey of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine?
The InChIKey is AWBBKHADPLLIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-8(2)13-7-10-4-5-12-11(6-10)14-9(3)15-12/h8,10,13H,4-7H2,1-3H3.
What are the key properties of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine?
N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine has a molecular weight of 224.37 g/mol, XLogP of 2.55, 3 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]propan-2-amine is sourced from PubChem (CID 3059983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).