4-tert-butyl-N-methylpiperazine-1-carbothioamide

C10H21N3S — CID 115588027

IUPAC4-tert-butyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N3S/c1-10(2,3)13-7-5-12(6-8-13)9(14)11-4/h5-8H2,1-4H3,(H,11,14)
InChIKeyAKCVISHFDKFZCT-UHFFFAOYSA-N
MW215.37 g/mol
LogP0.91
Rot. Bonds

About 4-tert-butyl-N-methylpiperazine-1-carbothioamide

4-tert-butyl-N-methylpiperazine-1-carbothioamide (PubChem CID 115588027) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is 4-tert-butyl-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-tert-butyl-N-methylpiperazine-1-carbothioamide
PubChem CID115588027
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name4-tert-butyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N3S/c1-10(2,3)13-7-5-12(6-8-13)9(14)11-4/h5-8H2,1-4H3,(H,11,14)
InChIKeyAKCVISHFDKFZCT-UHFFFAOYSA-N
XLogP0.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 50.91
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

Mls003115957
CID 2806901
(Ethylamino)(4-methylpiperazinyl)methane-1-thione
CID 859061
5-Tert-butyl-1,3,5-triazinane-2-thione
CID 2806856
N,4-dimethylpiperazine-1-carbothioamide
CID 859055
(Ethylamino)(4-ethylpiperazinyl)methane-1-thione
CID 796301
N-butan-2-yl-4-methylpiperazine-1-carbothioamide
CID 3192018
1-Piperazinecarbothioamide, 4-ethyl-N-methyl-
CID 859011
1-Piperazinecarbothioamide, 4-ethyl-N-(2-methylpropyl)-
CID 859015
4-methyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 859056
N-butyl-4-ethylpiperazine-1-carbothioamide
CID 3191986
1-Piperazinecarbothioamide, 4-ethyl-N-propyl-
CID 3191988
4-methyl-N-propylpiperazine-1-carbothioamide
CID 3192029

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-tert-butyl-N-methylpiperazine-1-carbothioamide (CID 115588027) is 4-tert-butyl-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-tert-butyl-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-tert-butyl-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-methylpiperazine-1-carbothioamide?
The InChIKey is AKCVISHFDKFZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-10(2,3)13-7-5-12(6-8-13)9(14)11-4/h5-8H2,1-4H3,(H,11,14).
What are the key properties of 4-tert-butyl-N-methylpiperazine-1-carbothioamide?
4-tert-butyl-N-methylpiperazine-1-carbothioamide has a molecular weight of 215.37 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 115588027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).