2H-pyrimidine-1-carbothioamide

C5H7N3S — CID 121319026

IUPAC2H-pyrimidine-1-carbothioamide
SMILESNC(=S)N1C=CC=NC1
InChIInChI=1S/C5H7N3S/c6-5(9)8-3-1-2-7-4-8/h1-3H,4H2,(H2,6,9)
InChIKeyZEYQKBQHVMGVBH-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.09
Rot. Bonds

About 2H-pyrimidine-1-carbothioamide

2H-pyrimidine-1-carbothioamide (PubChem CID 121319026) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 2H-pyrimidine-1-carbothioamide.

Molecular Properties

Compound Name2H-pyrimidine-1-carbothioamide
PubChem CID121319026
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name2H-pyrimidine-1-carbothioamide
SMILESNC(=S)N1C=CC=NC1
InChIInChI=1S/C5H7N3S/c6-5(9)8-3-1-2-7-4-8/h1-3H,4H2,(H2,6,9)
InChIKeyZEYQKBQHVMGVBH-UHFFFAOYSA-N
XLogP0.09
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2H-pyrimidine-1-carbothioamide?
The IUPAC name of 2H-pyrimidine-1-carbothioamide (CID 121319026) is 2H-pyrimidine-1-carbothioamide.
What is the SMILES notation for 2H-pyrimidine-1-carbothioamide?
The canonical SMILES for 2H-pyrimidine-1-carbothioamide is NC(=S)N1C=CC=NC1.
What is the InChIKey of 2H-pyrimidine-1-carbothioamide?
The InChIKey is ZEYQKBQHVMGVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c6-5(9)8-3-1-2-7-4-8/h1-3H,4H2,(H2,6,9).
What are the key properties of 2H-pyrimidine-1-carbothioamide?
2H-pyrimidine-1-carbothioamide has a molecular weight of 141.20 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimidine-1-carbothioamide is sourced from PubChem (CID 121319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).