3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile

C12H21N3S — CID 79951034

IUPAC3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)N1CCCNCC1
InChIInChI=1S/C12H21N3S/c1-11-12(10-13,4-2-9-16-11)15-7-3-5-14-6-8-15/h11,14H,2-9H2,1H3
InChIKeyQMGJHJMLTUQGIV-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.46
Rot. Bonds1

About 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile

3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile (PubChem CID 79951034) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile
PubChem CID79951034
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)N1CCCNCC1
InChIInChI=1S/C12H21N3S/c1-11-12(10-13,4-2-9-16-11)15-7-3-5-14-6-8-15/h11,14H,2-9H2,1H3
InChIKeyQMGJHJMLTUQGIV-UHFFFAOYSA-N
XLogP1.46
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile?
The IUPAC name of 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile (CID 79951034) is 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile is CC1SCCCC1(C#N)N1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile?
The InChIKey is QMGJHJMLTUQGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-11-12(10-13,4-2-9-16-11)15-7-3-5-14-6-8-15/h11,14H,2-9H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile?
3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile has a molecular weight of 239.39 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile is sourced from PubChem (CID 79951034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).