2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

C14H20F3N3S — CID 62750176

IUPAC2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCC1(C)Cc2nc(N(CC(F)(F)F)C3CC3)sc2C(N)C1
InChIInChI=1S/C14H20F3N3S/c1-13(2)5-9(18)11-10(6-13)19-12(21-11)20(8-3-4-8)7-14(15,16)17/h8-9H,3-7,18H2,1-2H3
InChIKeySSVKQWLZRWQZMA-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.65
Rot. Bonds3

About 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62750176) has the molecular formula C14H20F3N3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62750176
Molecular FormulaC14H20F3N3S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCC1(C)Cc2nc(N(CC(F)(F)F)C3CC3)sc2C(N)C1
InChIInChI=1S/C14H20F3N3S/c1-13(2)5-9(18)11-10(6-13)19-12(21-11)20(8-3-4-8)7-14(15,16)17/h8-9H,3-7,18H2,1-2H3
InChIKeySSVKQWLZRWQZMA-UHFFFAOYSA-N
XLogP3.65
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62750176) is 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CC1(C)Cc2nc(N(CC(F)(F)F)C3CC3)sc2C(N)C1.
What is the InChIKey of 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is SSVKQWLZRWQZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3S/c1-13(2)5-9(18)11-10(6-13)19-12(21-11)20(8-3-4-8)7-14(15,16)17/h8-9H,3-7,18H2,1-2H3.
What are the key properties of 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 319.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).