1,4-diazepane-1-carbothioamide

C6H13N3S — CID 141296168

IUPAC1,4-diazepane-1-carbothioamide
SMILESNC(=S)N1CCCNCC1
InChIInChI=1S/C6H13N3S/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10)
InChIKeyGIZINCLFIQAIAD-UHFFFAOYSA-N
MW159.26 g/mol
LogP-0.47
Rot. Bonds

About 1,4-diazepane-1-carbothioamide

1,4-diazepane-1-carbothioamide (PubChem CID 141296168) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name1,4-diazepane-1-carbothioamide
PubChem CID141296168
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name1,4-diazepane-1-carbothioamide
SMILESNC(=S)N1CCCNCC1
InChIInChI=1S/C6H13N3S/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10)
InChIKeyGIZINCLFIQAIAD-UHFFFAOYSA-N
XLogP-0.47
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 5-0.47
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-1-carbothioamide?
The IUPAC name of 1,4-diazepane-1-carbothioamide (CID 141296168) is 1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 1,4-diazepane-1-carbothioamide?
The canonical SMILES for 1,4-diazepane-1-carbothioamide is NC(=S)N1CCCNCC1.
What is the InChIKey of 1,4-diazepane-1-carbothioamide?
The InChIKey is GIZINCLFIQAIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10).
What are the key properties of 1,4-diazepane-1-carbothioamide?
1,4-diazepane-1-carbothioamide has a molecular weight of 159.26 g/mol, XLogP of -0.47, 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-carbothioamide is sourced from PubChem (CID 141296168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).