6-(propan-2-ylamino)piperazine-2-carbothioamide

C8H18N4S — CID 3035805

IUPAC6-(propan-2-ylamino)piperazine-2-carbothioamide
SMILESCC(C)NC1CNCC(C(N)=S)N1
InChIInChI=1S/C8H18N4S/c1-5(2)11-7-4-10-3-6(12-7)8(9)13/h5-7,10-12H,3-4H2,1-2H3,(H2,9,13)
InChIKeyOHOLDWUBMNWDES-UHFFFAOYSA-N
MW202.33 g/mol
LogP-0.84
Rot. Bonds3

About 6-(propan-2-ylamino)piperazine-2-carbothioamide

6-(propan-2-ylamino)piperazine-2-carbothioamide (PubChem CID 3035805) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 6-(propan-2-ylamino)piperazine-2-carbothioamide.

Molecular Properties

Compound Name6-(propan-2-ylamino)piperazine-2-carbothioamide
PubChem CID3035805
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name6-(propan-2-ylamino)piperazine-2-carbothioamide
SMILESCC(C)NC1CNCC(C(N)=S)N1
InChIInChI=1S/C8H18N4S/c1-5(2)11-7-4-10-3-6(12-7)8(9)13/h5-7,10-12H,3-4H2,1-2H3,(H2,9,13)
InChIKeyOHOLDWUBMNWDES-UHFFFAOYSA-N
XLogP-0.84
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 6-(propan-2-ylamino)piperazine-2-carbothioamide?
The IUPAC name of 6-(propan-2-ylamino)piperazine-2-carbothioamide (CID 3035805) is 6-(propan-2-ylamino)piperazine-2-carbothioamide.
What is the SMILES notation for 6-(propan-2-ylamino)piperazine-2-carbothioamide?
The canonical SMILES for 6-(propan-2-ylamino)piperazine-2-carbothioamide is CC(C)NC1CNCC(C(N)=S)N1.
What is the InChIKey of 6-(propan-2-ylamino)piperazine-2-carbothioamide?
The InChIKey is OHOLDWUBMNWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-5(2)11-7-4-10-3-6(12-7)8(9)13/h5-7,10-12H,3-4H2,1-2H3,(H2,9,13).
What are the key properties of 6-(propan-2-ylamino)piperazine-2-carbothioamide?
6-(propan-2-ylamino)piperazine-2-carbothioamide has a molecular weight of 202.33 g/mol, XLogP of -0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(propan-2-ylamino)piperazine-2-carbothioamide is sourced from PubChem (CID 3035805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).