1,4-diazepane-1-carbothioic S-acid

C6H12N2OS — CID 123362558

IUPAC1,4-diazepane-1-carbothioic S-acid
SMILESO=C(S)N1CCCNCC1
InChIInChI=1S/C6H12N2OS/c9-6(10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H,9,10)
InChIKeyGILGNYZYQQIUFW-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.33
Rot. Bonds

About 1,4-diazepane-1-carbothioic S-acid

1,4-diazepane-1-carbothioic S-acid (PubChem CID 123362558) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is 1,4-diazepane-1-carbothioic S-acid.

Molecular Properties

Compound Name1,4-diazepane-1-carbothioic S-acid
PubChem CID123362558
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name1,4-diazepane-1-carbothioic S-acid
SMILESO=C(S)N1CCCNCC1
InChIInChI=1S/C6H12N2OS/c9-6(10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H,9,10)
InChIKeyGILGNYZYQQIUFW-UHFFFAOYSA-N
XLogP0.33
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane-1-carbothioic S-acid?
The IUPAC name of 1,4-diazepane-1-carbothioic S-acid (CID 123362558) is 1,4-diazepane-1-carbothioic S-acid.
What is the SMILES notation for 1,4-diazepane-1-carbothioic S-acid?
The canonical SMILES for 1,4-diazepane-1-carbothioic S-acid is O=C(S)N1CCCNCC1.
What is the InChIKey of 1,4-diazepane-1-carbothioic S-acid?
The InChIKey is GILGNYZYQQIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c9-6(10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H,9,10).
What are the key properties of 1,4-diazepane-1-carbothioic S-acid?
1,4-diazepane-1-carbothioic S-acid has a molecular weight of 160.24 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane-1-carbothioic S-acid is sourced from PubChem (CID 123362558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).