4-aminopyrimidine-5-carbothioamide

C5H6N4S — CID 2740316

IUPAC4-aminopyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1N
InChIInChI=1S/C5H6N4S/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)
InChIKeyBMSJDYHOPFRSFN-UHFFFAOYSA-N
MW154.20 g/mol
LogP-0.31
Rot. Bonds1

About 4-aminopyrimidine-5-carbothioamide

4-aminopyrimidine-5-carbothioamide (PubChem CID 2740316) has the molecular formula C5H6N4S and a molecular weight of 154.20 g/mol. Its IUPAC name is 4-aminopyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-aminopyrimidine-5-carbothioamide
PubChem CID2740316
Molecular FormulaC5H6N4S
Molecular Weight154.20 g/mol
Exact Mass154.03
IUPAC Name4-aminopyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1N
InChIInChI=1S/C5H6N4S/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)
InChIKeyBMSJDYHOPFRSFN-UHFFFAOYSA-N
XLogP-0.31
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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 4-aminopyrimidine-5-carbothioamide?
The IUPAC name of 4-aminopyrimidine-5-carbothioamide (CID 2740316) is 4-aminopyrimidine-5-carbothioamide.
What is the SMILES notation for 4-aminopyrimidine-5-carbothioamide?
The canonical SMILES for 4-aminopyrimidine-5-carbothioamide is NC(=S)c1cncnc1N.
What is the InChIKey of 4-aminopyrimidine-5-carbothioamide?
The InChIKey is BMSJDYHOPFRSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9).
What are the key properties of 4-aminopyrimidine-5-carbothioamide?
4-aminopyrimidine-5-carbothioamide has a molecular weight of 154.20 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopyrimidine-5-carbothioamide is sourced from PubChem (CID 2740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).