3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide

C11H23N3S — CID 116508593

IUPAC3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(C)C(C)C1
InChIInChI=1S/C11H23N3S/c1-9(2)7-12-11(15)14-6-5-13(4)10(3)8-14/h9-10H,5-8H2,1-4H3,(H,12,15)
InChIKeyAHJKHMWHQVXTBB-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.15
Rot. Bonds2

About 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide

3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 116508593) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID116508593
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(C)C(C)C1
InChIInChI=1S/C11H23N3S/c1-9(2)7-12-11(15)14-6-5-13(4)10(3)8-14/h9-10H,5-8H2,1-4H3,(H,12,15)
InChIKeyAHJKHMWHQVXTBB-UHFFFAOYSA-N
XLogP1.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.15
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

3,4-dimethyl-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115662509
3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115609923
3-(2-hydroxyethyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 107227325
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
CID 55218156
4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 113236850
2-methyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 17276176
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559
2-(hydroxymethyl)-6-methyl-N-(2-methylpropyl)morpholine-4-carbothioamide
CID 102932378
1-(1,2-dimethylpiperidin-4-yl)-3-(2-methylpropyl)thiourea
CID 115647028
3,4-dimethyl-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 63605677
3-methyl-N-(2-methylpropyl)thiomorpholine-4-carbothioamide
CID 115641145
2-(cyclopropylmethylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63633328

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 116508593) is 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide is CC(C)CNC(=S)N1CCN(C)C(C)C1.
What is the InChIKey of 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is AHJKHMWHQVXTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-9(2)7-12-11(15)14-6-5-13(4)10(3)8-14/h9-10H,5-8H2,1-4H3,(H,12,15).
What are the key properties of 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 229.39 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 116508593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).