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

C14H22F3N3S — CID 62754577

IUPAC7-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(CC(F)(F)F)C(C)C)sc21
InChIInChI=1S/C14H22F3N3S/c1-4-18-10-6-5-7-11-12(10)21-13(19-11)20(9(2)3)8-14(15,16)17/h9-10,18H,4-8H2,1-3H3
InChIKeyHTWFIBIRTFKPKY-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.91
Rot. Bonds5

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

7-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62754577) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-N-ethyl-2-N-propan-2-yl-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-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62754577
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name7-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(CC(F)(F)F)C(C)C)sc21
InChIInChI=1S/C14H22F3N3S/c1-4-18-10-6-5-7-11-12(10)21-13(19-11)20(9(2)3)8-14(15,16)17/h9-10,18H,4-8H2,1-3H3
InChIKeyHTWFIBIRTFKPKY-UHFFFAOYSA-N
XLogP3.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 7-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-2-N-propan-2-yl-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-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62754577) is 7-N-ethyl-2-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCNC1CCCc2nc(N(CC(F)(F)F)C(C)C)sc21.
What is the InChIKey of 7-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is HTWFIBIRTFKPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-4-18-10-6-5-7-11-12(10)21-13(19-11)20(9(2)3)8-14(15,16)17/h9-10,18H,4-8H2,1-3H3.
What are the key properties of 7-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
7-N-ethyl-2-N-propan-2-yl-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, 5 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-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62754577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).