5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine

C14H18N2S2 — CID 80723873

IUPAC5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc2sc(NCC3(C)CCCS3)nc2c1
InChIInChI=1S/C14H18N2S2/c1-10-4-5-12-11(8-10)16-13(18-12)15-9-14(2)6-3-7-17-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyXNIJEXFNBOCKSL-UHFFFAOYSA-N
MW278.45 g/mol
LogP4.30
Rot. Bonds3

About 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine

5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 80723873) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID80723873
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC Name5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc2sc(NCC3(C)CCCS3)nc2c1
InChIInChI=1S/C14H18N2S2/c1-10-4-5-12-11(8-10)16-13(18-12)15-9-14(2)6-3-7-17-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyXNIJEXFNBOCKSL-UHFFFAOYSA-N
XLogP4.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine (CID 80723873) is 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ccc2sc(NCC3(C)CCCS3)nc2c1.
What is the InChIKey of 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is XNIJEXFNBOCKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-10-4-5-12-11(8-10)16-13(18-12)15-9-14(2)6-3-7-17-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine?
5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 278.45 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2-methylthiolan-2-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 80723873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).