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

C13H21N3O2S — CID 2960278

IUPACN-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C13H21N3O2S/c17-12(11-2-1-9-18-11)15-5-7-16(8-6-15)13(19)14-10-3-4-10/h10-11H,1-9H2,(H,14,19)
InChIKeyQYXARDXACBIHOU-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.35
Rot. Bonds2

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

N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 2960278) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
PubChem CID2960278
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C13H21N3O2S/c17-12(11-2-1-9-18-11)15-5-7-16(8-6-15)13(19)14-10-3-4-10/h10-11H,1-9H2,(H,14,19)
InChIKeyQYXARDXACBIHOU-UHFFFAOYSA-N
XLogP0.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.35
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-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (CID 2960278) is N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is O=C(C1CCCO1)N1CCN(C(=S)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is QYXARDXACBIHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c17-12(11-2-1-9-18-11)15-5-7-16(8-6-15)13(19)14-10-3-4-10/h10-11H,1-9H2,(H,14,19).
What are the key properties of N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 283.40 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2960278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).