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

C17H31N3S — CID 63513222

IUPAC2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCC(CC)CN(CC)c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C17H31N3S/c1-6-12(7-2)11-20(8-3)16-19-14-10-17(4,5)9-13(18)15(14)21-16/h12-13H,6-11,18H2,1-5H3
InChIKeyFYCQIUIEBQHTMI-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.38
Rot. Bonds6

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

2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 63513222) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID63513222
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCC(CC)CN(CC)c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C17H31N3S/c1-6-12(7-2)11-20(8-3)16-19-14-10-17(4,5)9-13(18)15(14)21-16/h12-13H,6-11,18H2,1-5H3
InChIKeyFYCQIUIEBQHTMI-UHFFFAOYSA-N
XLogP4.38
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 63513222) is 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CCC(CC)CN(CC)c1nc2c(s1)C(N)CC(C)(C)C2.
What is the InChIKey of 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is FYCQIUIEBQHTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-6-12(7-2)11-20(8-3)16-19-14-10-17(4,5)9-13(18)15(14)21-16/h12-13H,6-11,18H2,1-5H3.
What are the key properties of 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 309.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(2-ethylbutyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 63513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).