1-propyl-1,3-diazepane-2-thione

C8H16N2S — CID 154491724

IUPAC1-propyl-1,3-diazepane-2-thione
SMILESCCCN1CCCCNC1=S
InChIInChI=1S/C8H16N2S/c1-2-6-10-7-4-3-5-9-8(10)11/h2-7H2,1H3,(H,9,11)
InChIKeyYWCYGIPBSSMWNF-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.37
Rot. Bonds2

About 1-propyl-1,3-diazepane-2-thione

1-propyl-1,3-diazepane-2-thione (PubChem CID 154491724) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-propyl-1,3-diazepane-2-thione.

Molecular Properties

Compound Name1-propyl-1,3-diazepane-2-thione
PubChem CID154491724
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-propyl-1,3-diazepane-2-thione
SMILESCCCN1CCCCNC1=S
InChIInChI=1S/C8H16N2S/c1-2-6-10-7-4-3-5-9-8(10)11/h2-7H2,1H3,(H,9,11)
InChIKeyYWCYGIPBSSMWNF-UHFFFAOYSA-N
XLogP1.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-propyl-1,3-diazepane-2-thione?
The IUPAC name of 1-propyl-1,3-diazepane-2-thione (CID 154491724) is 1-propyl-1,3-diazepane-2-thione.
What is the SMILES notation for 1-propyl-1,3-diazepane-2-thione?
The canonical SMILES for 1-propyl-1,3-diazepane-2-thione is CCCN1CCCCNC1=S.
What is the InChIKey of 1-propyl-1,3-diazepane-2-thione?
The InChIKey is YWCYGIPBSSMWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-6-10-7-4-3-5-9-8(10)11/h2-7H2,1H3,(H,9,11).
What are the key properties of 1-propyl-1,3-diazepane-2-thione?
1-propyl-1,3-diazepane-2-thione has a molecular weight of 172.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,3-diazepane-2-thione is sourced from PubChem (CID 154491724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).