4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine

C12H24N2S — CID 178049976

IUPAC4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine
SMILESCCNC1=C(N)C(C)(C)CSCC1(C)C
InChIInChI=1S/C12H24N2S/c1-6-14-10-9(13)11(2,3)7-15-8-12(10,4)5/h14H,6-8,13H2,1-5H3
InChIKeyAJMOYMJPVOIMGJ-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.57
Rot. Bonds2

About 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine

4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine (PubChem CID 178049976) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine.

Molecular Properties

Compound Name4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine
PubChem CID178049976
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine
SMILESCCNC1=C(N)C(C)(C)CSCC1(C)C
InChIInChI=1S/C12H24N2S/c1-6-14-10-9(13)11(2,3)7-15-8-12(10,4)5/h14H,6-8,13H2,1-5H3
InChIKeyAJMOYMJPVOIMGJ-UHFFFAOYSA-N
XLogP2.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine?
The IUPAC name of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine (CID 178049976) is 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine.
What is the SMILES notation for 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine?
The canonical SMILES for 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine is CCNC1=C(N)C(C)(C)CSCC1(C)C.
What is the InChIKey of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine?
The InChIKey is AJMOYMJPVOIMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-6-14-10-9(13)11(2,3)7-15-8-12(10,4)5/h14H,6-8,13H2,1-5H3.
What are the key properties of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine?
4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine has a molecular weight of 228.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine is sourced from PubChem (CID 178049976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).