N,N-diethylpiperazine-1-carbothioamide

C9H19N3S — CID 82282428

IUPACN,N-diethylpiperazine-1-carbothioamide
SMILESCCN(CC)C(=S)N1CCNCC1
InChIInChI=1S/C9H19N3S/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3
InChIKeyQBOFPTHIJOSYBH-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.52
Rot. Bonds2

About N,N-diethylpiperazine-1-carbothioamide

N,N-diethylpiperazine-1-carbothioamide (PubChem CID 82282428) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is N,N-diethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN,N-diethylpiperazine-1-carbothioamide
PubChem CID82282428
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC NameN,N-diethylpiperazine-1-carbothioamide
SMILESCCN(CC)C(=S)N1CCNCC1
InChIInChI=1S/C9H19N3S/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3
InChIKeyQBOFPTHIJOSYBH-UHFFFAOYSA-N
XLogP0.52
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylpiperazine-1-carboxamide;molecular hydrogen;hydrochloride
CID 43842039
N-ethylpiperazine-1-carbothioamide
CID 13077529
N-[2-(dimethylamino)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 54948205
[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
CID 155126001
2-(dimethylamino)-1-piperazin-1-ylethanone
CID 16770302
2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate
CID 134988353
sodium piperazine-1-carbodithioate
CID 23689359
2-[ethyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 43263438
N,N-diethyl-2-oxo-2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 119403914
N-ethylpiperazine-1-carboxamide
CID 9207783
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
N'-ethylpiperazine-1-carboximidamide
CID 54270483

Frequently Asked Questions

What is the IUPAC name of N,N-diethylpiperazine-1-carbothioamide?
The IUPAC name of N,N-diethylpiperazine-1-carbothioamide (CID 82282428) is N,N-diethylpiperazine-1-carbothioamide.
What is the SMILES notation for N,N-diethylpiperazine-1-carbothioamide?
The canonical SMILES for N,N-diethylpiperazine-1-carbothioamide is CCN(CC)C(=S)N1CCNCC1.
What is the InChIKey of N,N-diethylpiperazine-1-carbothioamide?
The InChIKey is QBOFPTHIJOSYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3.
What are the key properties of N,N-diethylpiperazine-1-carbothioamide?
N,N-diethylpiperazine-1-carbothioamide has a molecular weight of 201.34 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpiperazine-1-carbothioamide is sourced from PubChem (CID 82282428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).