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

C14H22F3N3S — CID 62752864

IUPAC7-N-ethyl-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(NCC)CCC2
InChIInChI=1S/C14H22F3N3S/c1-3-8-20(9-14(15,16)17)13-19-11-7-5-6-10(18-4-2)12(11)21-13/h10,18H,3-9H2,1-2H3
InChIKeyAHRGTWWVYDGJHU-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.91
Rot. Bonds6

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

7-N-ethyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62752864) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-N-ethyl-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-ethyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62752864
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name7-N-ethyl-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(NCC)CCC2
InChIInChI=1S/C14H22F3N3S/c1-3-8-20(9-14(15,16)17)13-19-11-7-5-6-10(18-4-2)12(11)21-13/h10,18H,3-9H2,1-2H3
InChIKeyAHRGTWWVYDGJHU-UHFFFAOYSA-N
XLogP3.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-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-ethyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62752864) is 7-N-ethyl-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-ethyl-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-ethyl-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(NCC)CCC2.
What is the InChIKey of 7-N-ethyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is AHRGTWWVYDGJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-3-8-20(9-14(15,16)17)13-19-11-7-5-6-10(18-4-2)12(11)21-13/h10,18H,3-9H2,1-2H3.
What are the key properties of 7-N-ethyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
7-N-ethyl-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 321.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-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 62752864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).