7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione

C14H21N3OS — CID 21271596

IUPAC7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione
SMILESCN(C)CCC1CN(C)C(=S)c2cc(N)ccc2O1
InChIInChI=1S/C14H21N3OS/c1-16(2)7-6-11-9-17(3)14(19)12-8-10(15)4-5-13(12)18-11/h4-5,8,11H,6-7,9,15H2,1-3H3
InChIKeyYGBBICBYKKVXJX-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.59
Rot. Bonds3

About 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione

7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione (PubChem CID 21271596) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione.

Molecular Properties

Compound Name7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione
PubChem CID21271596
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione
SMILESCN(C)CCC1CN(C)C(=S)c2cc(N)ccc2O1
InChIInChI=1S/C14H21N3OS/c1-16(2)7-6-11-9-17(3)14(19)12-8-10(15)4-5-13(12)18-11/h4-5,8,11H,6-7,9,15H2,1-3H3
InChIKeyYGBBICBYKKVXJX-UHFFFAOYSA-N
XLogP1.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
The IUPAC name of 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione (CID 21271596) is 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione.
What is the SMILES notation for 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
The canonical SMILES for 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione is CN(C)CCC1CN(C)C(=S)c2cc(N)ccc2O1.
What is the InChIKey of 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
The InChIKey is YGBBICBYKKVXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-16(2)7-6-11-9-17(3)14(19)12-8-10(15)4-5-13(12)18-11/h4-5,8,11H,6-7,9,15H2,1-3H3.
What are the key properties of 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione has a molecular weight of 279.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione is sourced from PubChem (CID 21271596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).