carbamothioic S-acid;piperazine

C5H13N3OS — CID 118023259

IUPACcarbamothioic S-acid;piperazine
SMILESC1CNCCN1.NC(=O)S
InChIInChI=1S/C4H10N2.CH3NOS/c1-2-6-4-3-5-1;2-1(3)4/h5-6H,1-4H2;(H3,2,3,4)
InChIKeyJFQROAJYVHVRSU-UHFFFAOYSA-N
MW163.25 g/mol
LogP-0.83
Rot. Bonds

About carbamothioic S-acid;piperazine

carbamothioic S-acid;piperazine (PubChem CID 118023259) has the molecular formula C5H13N3OS and a molecular weight of 163.25 g/mol. Its IUPAC name is carbamothioic S-acid;piperazine.

Molecular Properties

Compound Namecarbamothioic S-acid;piperazine
PubChem CID118023259
Molecular FormulaC5H13N3OS
Molecular Weight163.25 g/mol
Exact Mass163.08
IUPAC Namecarbamothioic S-acid;piperazine
SMILESC1CNCCN1.NC(=O)S
InChIInChI=1S/C4H10N2.CH3NOS/c1-2-6-4-3-5-1;2-1(3)4/h5-6H,1-4H2;(H3,2,3,4)
InChIKeyJFQROAJYVHVRSU-UHFFFAOYSA-N
XLogP-0.83
TPSA67.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;piperazine?
The IUPAC name of carbamothioic S-acid;piperazine (CID 118023259) is carbamothioic S-acid;piperazine.
What is the SMILES notation for carbamothioic S-acid;piperazine?
The canonical SMILES for carbamothioic S-acid;piperazine is C1CNCCN1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;piperazine?
The InChIKey is JFQROAJYVHVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.CH3NOS/c1-2-6-4-3-5-1;2-1(3)4/h5-6H,1-4H2;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;piperazine?
carbamothioic S-acid;piperazine has a molecular weight of 163.25 g/mol, XLogP of -0.83, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;piperazine is sourced from PubChem (CID 118023259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).