2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C12H19N3OS — CID 82754200

IUPAC2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCN(c1nc2c(s1)C(N)CCC2)C1CCOC1
InChIInChI=1S/C12H19N3OS/c1-15(8-5-6-16-7-8)12-14-10-4-2-3-9(13)11(10)17-12/h8-9H,2-7,13H2,1H3
InChIKeyQSTFWRMXKVJICH-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.70
Rot. Bonds2

About 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 82754200) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID82754200
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCN(c1nc2c(s1)C(N)CCC2)C1CCOC1
InChIInChI=1S/C12H19N3OS/c1-15(8-5-6-16-7-8)12-14-10-4-2-3-9(13)11(10)17-12/h8-9H,2-7,13H2,1H3
InChIKeyQSTFWRMXKVJICH-UHFFFAOYSA-N
XLogP1.70
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 82754200) is 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CN(c1nc2c(s1)C(N)CCC2)C1CCOC1.
What is the InChIKey of 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is QSTFWRMXKVJICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-15(8-5-6-16-7-8)12-14-10-4-2-3-9(13)11(10)17-12/h8-9H,2-7,13H2,1H3.
What are the key properties of 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 253.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 82754200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).