2-(1,4-diazepan-1-yl)thiomorpholine

C9H19N3S — CID 141236681

IUPAC2-(1,4-diazepan-1-yl)thiomorpholine
SMILESC1CNCCN(C2CNCCS2)C1
InChIInChI=1S/C9H19N3S/c1-2-10-3-6-12(5-1)9-8-11-4-7-13-9/h9-11H,1-8H2
InChIKeyVBAYYYNPDPQFFF-UHFFFAOYSA-N
MW201.34 g/mol
LogP-0.06
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)thiomorpholine

2-(1,4-diazepan-1-yl)thiomorpholine (PubChem CID 141236681) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)thiomorpholine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)thiomorpholine
PubChem CID141236681
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name2-(1,4-diazepan-1-yl)thiomorpholine
SMILESC1CNCCN(C2CNCCS2)C1
InChIInChI=1S/C9H19N3S/c1-2-10-3-6-12(5-1)9-8-11-4-7-13-9/h9-11H,1-8H2
InChIKeyVBAYYYNPDPQFFF-UHFFFAOYSA-N
XLogP-0.06
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)thiomorpholine?
The IUPAC name of 2-(1,4-diazepan-1-yl)thiomorpholine (CID 141236681) is 2-(1,4-diazepan-1-yl)thiomorpholine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)thiomorpholine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)thiomorpholine is C1CNCCN(C2CNCCS2)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)thiomorpholine?
The InChIKey is VBAYYYNPDPQFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-2-10-3-6-12(5-1)9-8-11-4-7-13-9/h9-11H,1-8H2.
What are the key properties of 2-(1,4-diazepan-1-yl)thiomorpholine?
2-(1,4-diazepan-1-yl)thiomorpholine has a molecular weight of 201.34 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)thiomorpholine is sourced from PubChem (CID 141236681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).