(6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate

C25H35N3O2S — CID 123616971

IUPAC(6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate
SMILES[H]/N=C1\CC(CC)C=NC(C)=C1/N=C(\CC(CC)CCC)SC1C=C2OCOC2=CC1=C
InChIInChI=1S/C25H35N3O2S/c1-6-9-18(7-2)12-24(28-25-17(5)27-14-19(8-3)11-20(25)26)31-23-13-22-21(10-16(23)4)29-15-30-22/h10,13-14,18-19,23,26H,4,6-9,11-12,15H2,1-3,5H3/b26-20+,28-24+
InChIKeyYJCALAZAYJJXMZ-RPZMVSOASA-N
MW441.64 g/mol
LogP6.80
Rot. Bonds8

About (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate

(6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate (PubChem CID 123616971) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate.

Molecular Properties

Compound Name(6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate
PubChem CID123616971
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name(6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate
SMILES[H]/N=C1\CC(CC)C=NC(C)=C1/N=C(\CC(CC)CCC)SC1C=C2OCOC2=CC1=C
InChIInChI=1S/C25H35N3O2S/c1-6-9-18(7-2)12-24(28-25-17(5)27-14-19(8-3)11-20(25)26)31-23-13-22-21(10-16(23)4)29-15-30-22/h10,13-14,18-19,23,26H,4,6-9,11-12,15H2,1-3,5H3/b26-20+,28-24+
InChIKeyYJCALAZAYJJXMZ-RPZMVSOASA-N
XLogP6.80
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate?
The IUPAC name of (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate (CID 123616971) is (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate.
What is the SMILES notation for (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate?
The canonical SMILES for (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate is [H]/N=C1\CC(CC)C=NC(C)=C1/N=C(\CC(CC)CCC)SC1C=C2OCOC2=CC1=C.
What is the InChIKey of (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate?
The InChIKey is YJCALAZAYJJXMZ-RPZMVSOASA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-6-9-18(7-2)12-24(28-25-17(5)27-14-19(8-3)11-20(25)26)31-23-13-22-21(10-16(23)4)29-15-30-22/h10,13-14,18-19,23,26H,4,6-9,11-12,15H2,1-3,5H3/b26-20+,28-24+.
What are the key properties of (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate?
(6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate has a molecular weight of 441.64 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylidene-5H-1,3-benzodioxol-5-yl) 3-ethyl-N-(3-ethyl-5-imino-7-methyl-3,4-dihydroazepin-6-yl)hexanimidothioate is sourced from PubChem (CID 123616971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).