2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C12H21N3S2 — CID 112666317

IUPAC2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCNC1CCCc2nc(N(C)CCSC)sc21
InChIInChI=1S/C12H21N3S2/c1-13-9-5-4-6-10-11(9)17-12(14-10)15(2)7-8-16-3/h9,13H,4-8H2,1-3H3
InChIKeyOJQQQDQVGNOMNG-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.54
Rot. Bonds5

About 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 112666317) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID112666317
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCNC1CCCc2nc(N(C)CCSC)sc21
InChIInChI=1S/C12H21N3S2/c1-13-9-5-4-6-10-11(9)17-12(14-10)15(2)7-8-16-3/h9,13H,4-8H2,1-3H3
InChIKeyOJQQQDQVGNOMNG-UHFFFAOYSA-N
XLogP2.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 112666317) is 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CNC1CCCc2nc(N(C)CCSC)sc21.
What is the InChIKey of 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is OJQQQDQVGNOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-13-9-5-4-6-10-11(9)17-12(14-10)15(2)7-8-16-3/h9,13H,4-8H2,1-3H3.
What are the key properties of 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 271.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 112666317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).