1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione

C9H19N3S — CID 139401066

IUPAC1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione
SMILESCN(C)CCN1CCCNCC1=S
InChIInChI=1S/C9H19N3S/c1-11(2)6-7-12-5-3-4-10-8-9(12)13/h10H,3-8H2,1-2H3
InChIKeyLOFKGQVWWOEZIB-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.17
Rot. Bonds3

About 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione

1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione (PubChem CID 139401066) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione
PubChem CID139401066
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione
SMILESCN(C)CCN1CCCNCC1=S
InChIInChI=1S/C9H19N3S/c1-11(2)6-7-12-5-3-4-10-8-9(12)13/h10H,3-8H2,1-2H3
InChIKeyLOFKGQVWWOEZIB-UHFFFAOYSA-N
XLogP0.17
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione (CID 139401066) is 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione is CN(C)CCN1CCCNCC1=S.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione?
The InChIKey is LOFKGQVWWOEZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-11(2)6-7-12-5-3-4-10-8-9(12)13/h10H,3-8H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione?
1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione has a molecular weight of 201.34 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1,4-diazepane-2-thione is sourced from PubChem (CID 139401066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).