N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

C11H19N3O2S — CID 2917704

IUPACN-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C11H19N3O2S/c1-12-11(17)14-6-4-13(5-7-14)10(15)9-3-2-8-16-9/h9H,2-8H2,1H3,(H,12,17)
InChIKeyPVXAXCPCOCNZFD-UHFFFAOYSA-N
MW257.36 g/mol
LogP-0.19
Rot. Bonds1

About N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 2917704) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
PubChem CID2917704
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C11H19N3O2S/c1-12-11(17)14-6-4-13(5-7-14)10(15)9-3-2-8-16-9/h9H,2-8H2,1H3,(H,12,17)
InChIKeyPVXAXCPCOCNZFD-UHFFFAOYSA-N
XLogP-0.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
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 N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (CID 2917704) is N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is CNC(=S)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is PVXAXCPCOCNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-12-11(17)14-6-4-13(5-7-14)10(15)9-3-2-8-16-9/h9H,2-8H2,1H3,(H,12,17).
What are the key properties of N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 257.36 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2917704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).