2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C17H31N3S — CID 79480500

IUPAC2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCNC1CCCc2nc(N(CC)CC(C)CC)sc21
InChIInChI=1S/C17H31N3S/c1-5-11-18-14-9-8-10-15-16(14)21-17(19-15)20(7-3)12-13(4)6-2/h13-14,18H,5-12H2,1-4H3
InChIKeyVVGPQFPJFDPVQH-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.39
Rot. Bonds8

About 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 79480500) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID79480500
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCNC1CCCc2nc(N(CC)CC(C)CC)sc21
InChIInChI=1S/C17H31N3S/c1-5-11-18-14-9-8-10-15-16(14)21-17(19-15)20(7-3)12-13(4)6-2/h13-14,18H,5-12H2,1-4H3
InChIKeyVVGPQFPJFDPVQH-UHFFFAOYSA-N
XLogP4.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 79480500) is 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCCNC1CCCc2nc(N(CC)CC(C)CC)sc21.
What is the InChIKey of 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is VVGPQFPJFDPVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-5-11-18-14-9-8-10-15-16(14)21-17(19-15)20(7-3)12-13(4)6-2/h13-14,18H,5-12H2,1-4H3.
What are the key properties of 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 309.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(2-methylbutyl)-7-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 79480500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).