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

C12H20N2S — CID 121002752

IUPAC(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
SMILESCCCCc1nc2c(s1)CC(CN)CC2
InChIInChI=1S/C12H20N2S/c1-2-3-4-12-14-10-6-5-9(8-13)7-11(10)15-12/h9H,2-8,13H2,1H3
InChIKeyMFBKZCFMJSGPOO-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.55
Rot. Bonds4

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

(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine (PubChem CID 121002752) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine.

Molecular Properties

Compound Name(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
PubChem CID121002752
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
SMILESCCCCc1nc2c(s1)CC(CN)CC2
InChIInChI=1S/C12H20N2S/c1-2-3-4-12-14-10-6-5-9(8-13)7-11(10)15-12/h9H,2-8,13H2,1H3
InChIKeyMFBKZCFMJSGPOO-UHFFFAOYSA-N
XLogP2.55
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
The IUPAC name of (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine (CID 121002752) is (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine.
What is the SMILES notation for (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
The canonical SMILES for (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine is CCCCc1nc2c(s1)CC(CN)CC2.
What is the InChIKey of (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
The InChIKey is MFBKZCFMJSGPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-2-3-4-12-14-10-6-5-9(8-13)7-11(10)15-12/h9H,2-8,13H2,1H3.
What are the key properties of (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine has a molecular weight of 224.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine is sourced from PubChem (CID 121002752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).