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

C14H22F3N3S — CID 62752859

IUPAC2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCNC1CCCc2nc(N(CC)CC(F)(F)F)sc21
InChIInChI=1S/C14H22F3N3S/c1-3-8-18-10-6-5-7-11-12(10)21-13(19-11)20(4-2)9-14(15,16)17/h10,18H,3-9H2,1-2H3
InChIKeyVDIDNMIOROMEJI-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.91
Rot. Bonds6

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

2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62752859) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62752859
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCNC1CCCc2nc(N(CC)CC(F)(F)F)sc21
InChIInChI=1S/C14H22F3N3S/c1-3-8-18-10-6-5-7-11-12(10)21-13(19-11)20(4-2)9-14(15,16)17/h10,18H,3-9H2,1-2H3
InChIKeyVDIDNMIOROMEJI-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 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62752859) is 2-N-ethyl-7-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 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCCNC1CCCc2nc(N(CC)CC(F)(F)F)sc21.
What is the InChIKey of 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is VDIDNMIOROMEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-3-8-18-10-6-5-7-11-12(10)21-13(19-11)20(4-2)9-14(15,16)17/h10,18H,3-9H2,1-2H3.
What are the key properties of 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-7-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 2-N-ethyl-7-N-propyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62752859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).