2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C17H23N3S — CID 62751254

IUPAC2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(C)Cc3ccccc3)sc21
InChIInChI=1S/C17H23N3S/c1-3-18-14-10-7-11-15-16(14)21-17(19-15)20(2)12-13-8-5-4-6-9-13/h4-6,8-9,14,18H,3,7,10-12H2,1-2H3
InChIKeyGDVOPSXZMUZHRL-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.77
Rot. Bonds5

About 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62751254) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62751254
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(C)Cc3ccccc3)sc21
InChIInChI=1S/C17H23N3S/c1-3-18-14-10-7-11-15-16(14)21-17(19-15)20(2)12-13-8-5-4-6-9-13/h4-6,8-9,14,18H,3,7,10-12H2,1-2H3
InChIKeyGDVOPSXZMUZHRL-UHFFFAOYSA-N
XLogP3.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62751254) is 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCNC1CCCc2nc(N(C)Cc3ccccc3)sc21.
What is the InChIKey of 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is GDVOPSXZMUZHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-3-18-14-10-7-11-15-16(14)21-17(19-15)20(2)12-13-8-5-4-6-9-13/h4-6,8-9,14,18H,3,7,10-12H2,1-2H3.
What are the key properties of 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 301.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62751254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).