1,4-diazepane-2-thione

C5H10N2S — CID 59512346

IUPAC1,4-diazepane-2-thione
SMILESS=C1CNCCCN1
InChIInChI=1S/C5H10N2S/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
InChIKeyBGNIGHYRGMCGKJ-UHFFFAOYSA-N
MW130.22 g/mol
LogP-0.10
Rot. Bonds

About 1,4-diazepane-2-thione

1,4-diazepane-2-thione (PubChem CID 59512346) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 1,4-diazepane-2-thione.

Molecular Properties

Compound Name1,4-diazepane-2-thione
PubChem CID59512346
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name1,4-diazepane-2-thione
SMILESS=C1CNCCCN1
InChIInChI=1S/C5H10N2S/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
InChIKeyBGNIGHYRGMCGKJ-UHFFFAOYSA-N
XLogP-0.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,4-diazepane-2-thione?
The IUPAC name of 1,4-diazepane-2-thione (CID 59512346) is 1,4-diazepane-2-thione.
What is the SMILES notation for 1,4-diazepane-2-thione?
The canonical SMILES for 1,4-diazepane-2-thione is S=C1CNCCCN1.
What is the InChIKey of 1,4-diazepane-2-thione?
The InChIKey is BGNIGHYRGMCGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8).
What are the key properties of 1,4-diazepane-2-thione?
1,4-diazepane-2-thione has a molecular weight of 130.22 g/mol, XLogP of -0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane-2-thione is sourced from PubChem (CID 59512346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).