1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine

C13H22N2S — CID 3059969

IUPAC1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine
SMILESCCCCc1nc2c(s1)CCC(CNC)C2
InChIInChI=1S/C13H22N2S/c1-3-4-5-13-15-11-8-10(9-14-2)6-7-12(11)16-13/h10,14H,3-9H2,1-2H3
InChIKeyUKIGHVSLNMIODZ-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.81
Rot. Bonds5

About 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine

1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine (PubChem CID 3059969) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine
PubChem CID3059969
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine
SMILESCCCCc1nc2c(s1)CCC(CNC)C2
InChIInChI=1S/C13H22N2S/c1-3-4-5-13-15-11-8-10(9-14-2)6-7-12(11)16-13/h10,14H,3-9H2,1-2H3
InChIKeyUKIGHVSLNMIODZ-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine (CID 3059969) is 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine is CCCCc1nc2c(s1)CCC(CNC)C2.
What is the InChIKey of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine?
The InChIKey is UKIGHVSLNMIODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-4-5-13-15-11-8-10(9-14-2)6-7-12(11)16-13/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine?
1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine has a molecular weight of 238.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 3059969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).