3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine

C12H27N3S — CID 123416782

IUPAC3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC=S(C)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C12H27N3S/c1-5-16(4)15-11-9-14(10-12-15)8-6-7-13(2)3/h5H,6-12H2,1-4H3
InChIKeyIIZJVRRMCNOOHU-UHFFFAOYSA-N
MW245.44 g/mol
LogP1.19
Rot. Bonds5

About 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine

3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 123416782) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID123416782
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC Name3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC=S(C)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C12H27N3S/c1-5-16(4)15-11-9-14(10-12-15)8-6-7-13(2)3/h5H,6-12H2,1-4H3
InChIKeyIIZJVRRMCNOOHU-UHFFFAOYSA-N
XLogP1.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(aziridin-1-yl)-N,N-dimethylpropan-1-amine
CID 154296752
N,N-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 13330581
1-[3-(dimethylamino)propyl]piperidin-4-ol
CID 82075263
2-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]ethanol
CID 57224817
3-(8-azaspiro[4.5]decan-8-yl)-N,N-dimethylpropan-1-amine
CID 129349796
1-butyl-4-methylpiperazine;N,N-dimethylpropan-1-amine;ethane
CID 166169560
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
CID 114525897
[1-[3-(dimethylamino)propyl]-4-(methylamino)piperidin-4-yl]methanol
CID 117012027
2-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl-(2-hydroxyethyl)amino]ethanol
CID 54060629
3-(12-azadispiro[5.2.59.26]hexadecan-12-yl)-N,N-dimethylpropan-1-amine
CID 134842907
2-[methyl-[3-(4-methylpiperazin-1-yl)propyl]amino]ethanol
CID 122495081
N,N-dimethyl-2-(4-pent-4-ynylpiperazin-1-yl)ethanamine
CID 115872596

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine (CID 123416782) is 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine is CC=S(C)N1CCN(CCCN(C)C)CC1.
What is the InChIKey of 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is IIZJVRRMCNOOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-5-16(4)15-11-9-14(10-12-15)8-6-7-13(2)3/h5H,6-12H2,1-4H3.
What are the key properties of 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine?
3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 245.44 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethylidene(methyl)-λ4-sulfanyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 123416782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).