4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide

C8H17N3OS — CID 5369236

IUPAC4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(CCO)CC1
InChIInChI=1S/C8H17N3OS/c1-9-8(13)11-4-2-10(3-5-11)6-7-12/h12H,2-7H2,1H3,(H,9,13)
InChIKeyVHZWYULRRWADIZ-UHFFFAOYSA-N
MW203.31 g/mol
LogP-0.90
Rot. Bonds2

About 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide

4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide (PubChem CID 5369236) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide
PubChem CID5369236
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(CCO)CC1
InChIInChI=1S/C8H17N3OS/c1-9-8(13)11-4-2-10(3-5-11)6-7-12/h12H,2-7H2,1H3,(H,9,13)
InChIKeyVHZWYULRRWADIZ-UHFFFAOYSA-N
XLogP-0.90
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide (CID 5369236) is 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(CCO)CC1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide?
The InChIKey is VHZWYULRRWADIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-9-8(13)11-4-2-10(3-5-11)6-7-12/h12H,2-7H2,1H3,(H,9,13).
What are the key properties of 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide?
4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide has a molecular weight of 203.31 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 5369236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).