1-methyl-1,4-diazepane-5-thione

C6H12N2S — CID 14002835

IUPAC1-methyl-1,4-diazepane-5-thione
SMILESCN1CCNC(=S)CC1
InChIInChI=1S/C6H12N2S/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
InChIKeySHDPWQBWEHJUKY-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.24
Rot. Bonds

About 1-methyl-1,4-diazepane-5-thione

1-methyl-1,4-diazepane-5-thione (PubChem CID 14002835) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-methyl-1,4-diazepane-5-thione.

Molecular Properties

Compound Name1-methyl-1,4-diazepane-5-thione
PubChem CID14002835
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1-methyl-1,4-diazepane-5-thione
SMILESCN1CCNC(=S)CC1
InChIInChI=1S/C6H12N2S/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
InChIKeySHDPWQBWEHJUKY-UHFFFAOYSA-N
XLogP0.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
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-methyl-1,4-diazepane-5-thione?
The IUPAC name of 1-methyl-1,4-diazepane-5-thione (CID 14002835) is 1-methyl-1,4-diazepane-5-thione.
What is the SMILES notation for 1-methyl-1,4-diazepane-5-thione?
The canonical SMILES for 1-methyl-1,4-diazepane-5-thione is CN1CCNC(=S)CC1.
What is the InChIKey of 1-methyl-1,4-diazepane-5-thione?
The InChIKey is SHDPWQBWEHJUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9).
What are the key properties of 1-methyl-1,4-diazepane-5-thione?
1-methyl-1,4-diazepane-5-thione has a molecular weight of 144.24 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,4-diazepane-5-thione is sourced from PubChem (CID 14002835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).