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

C13H20F3N3S — CID 62752863

IUPAC7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C13H20F3N3S/c1-3-7-19(8-13(14,15)16)12-18-10-6-4-5-9(17-2)11(10)20-12/h9,17H,3-8H2,1-2H3
InChIKeyAOOHJUUVQIYDQO-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.52
Rot. Bonds5

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

7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62752863) has the molecular formula C13H20F3N3S and a molecular weight of 307.39 g/mol. Its IUPAC name is 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62752863
Molecular FormulaC13H20F3N3S
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C13H20F3N3S/c1-3-7-19(8-13(14,15)16)12-18-10-6-4-5-9(17-2)11(10)20-12/h9,17H,3-8H2,1-2H3
InChIKeyAOOHJUUVQIYDQO-UHFFFAOYSA-N
XLogP3.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62752863) is 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CCC2.
What is the InChIKey of 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is AOOHJUUVQIYDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-3-7-19(8-13(14,15)16)12-18-10-6-4-5-9(17-2)11(10)20-12/h9,17H,3-8H2,1-2H3.
What are the key properties of 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 307.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62752863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).