4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile

C12H21N3S — CID 79948565

IUPAC4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile
SMILESCC1(C)CCSCC1(C#N)N1CCNCC1
InChIInChI=1S/C12H21N3S/c1-11(2)3-8-16-10-12(11,9-13)15-6-4-14-5-7-15/h14H,3-8,10H2,1-2H3
InChIKeyRWYFDRADIKOLKB-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.32
Rot. Bonds1

About 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile

4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile (PubChem CID 79948565) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile
PubChem CID79948565
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile
SMILESCC1(C)CCSCC1(C#N)N1CCNCC1
InChIInChI=1S/C12H21N3S/c1-11(2)3-8-16-10-12(11,9-13)15-6-4-14-5-7-15/h14H,3-8,10H2,1-2H3
InChIKeyRWYFDRADIKOLKB-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile?
The IUPAC name of 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile (CID 79948565) is 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile is CC1(C)CCSCC1(C#N)N1CCNCC1.
What is the InChIKey of 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile?
The InChIKey is RWYFDRADIKOLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-11(2)3-8-16-10-12(11,9-13)15-6-4-14-5-7-15/h14H,3-8,10H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile?
4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile has a molecular weight of 239.39 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-piperazin-1-ylthiane-3-carbonitrile is sourced from PubChem (CID 79948565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).