pyrimidine-2-carbothioamide

C5H5N3S — CID 23273397

IUPACpyrimidine-2-carbothioamide
SMILESNC(=S)c1ncccn1
InChIInChI=1S/C5H5N3S/c6-4(9)5-7-2-1-3-8-5/h1-3H,(H2,6,9)
InChIKeyQAUHVPUYFSGVME-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.11
Rot. Bonds1

About pyrimidine-2-carbothioamide

pyrimidine-2-carbothioamide (PubChem CID 23273397) has the molecular formula C5H5N3S and a molecular weight of 139.18 g/mol. Its IUPAC name is pyrimidine-2-carbothioamide.

Molecular Properties

Compound Namepyrimidine-2-carbothioamide
PubChem CID23273397
Molecular FormulaC5H5N3S
Molecular Weight139.18 g/mol
Exact Mass139.02
IUPAC Namepyrimidine-2-carbothioamide
SMILESNC(=S)c1ncccn1
InChIInChI=1S/C5H5N3S/c6-4(9)5-7-2-1-3-8-5/h1-3H,(H2,6,9)
InChIKeyQAUHVPUYFSGVME-UHFFFAOYSA-N
XLogP0.11
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.11
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 pyrimidine-2-carbothioamide?
The IUPAC name of pyrimidine-2-carbothioamide (CID 23273397) is pyrimidine-2-carbothioamide.
What is the SMILES notation for pyrimidine-2-carbothioamide?
The canonical SMILES for pyrimidine-2-carbothioamide is NC(=S)c1ncccn1.
What is the InChIKey of pyrimidine-2-carbothioamide?
The InChIKey is QAUHVPUYFSGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S/c6-4(9)5-7-2-1-3-8-5/h1-3H,(H2,6,9).
What are the key properties of pyrimidine-2-carbothioamide?
pyrimidine-2-carbothioamide has a molecular weight of 139.18 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-2-carbothioamide is sourced from PubChem (CID 23273397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).