tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide

C11H23N3O2S — CID 143759275

IUPACtert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1.NC=S
InChIInChI=1S/C10H20N2O2.CH3NS/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;2-1-3/h5-8H2,1-4H3;1H,(H2,2,3)
InChIKeyOREZCSCDHDXIPQ-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.07
Rot. Bonds

About tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide

tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide (PubChem CID 143759275) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide.

Molecular Properties

Compound Nametert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
PubChem CID143759275
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Nametert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1.NC=S
InChIInChI=1S/C10H20N2O2.CH3NS/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;2-1-3/h5-8H2,1-4H3;1H,(H2,2,3)
InChIKeyOREZCSCDHDXIPQ-UHFFFAOYSA-N
XLogP1.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide?
The IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide (CID 143759275) is tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide.
What is the SMILES notation for tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide?
The canonical SMILES for tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide is CN1CCN(C(=O)OC(C)(C)C)CC1.NC=S.
What is the InChIKey of tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide?
The InChIKey is OREZCSCDHDXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.CH3NS/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;2-1-3/h5-8H2,1-4H3;1H,(H2,2,3).
What are the key properties of tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide?
tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide has a molecular weight of 261.39 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide is sourced from PubChem (CID 143759275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).