4-amino-2,5-dihydropyrimidine-2-thiol

C4H7N3S — CID 123848643

IUPAC4-amino-2,5-dihydropyrimidine-2-thiol
SMILESNC1=NC(S)N=CC1
InChIInChI=1S/C4H7N3S/c5-3-1-2-6-4(8)7-3/h2,4,8H,1H2,(H2,5,7)
InChIKeyKYNCATNOEYBTSX-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.03
Rot. Bonds

About 4-amino-2,5-dihydropyrimidine-2-thiol

4-amino-2,5-dihydropyrimidine-2-thiol (PubChem CID 123848643) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 4-amino-2,5-dihydropyrimidine-2-thiol.

Molecular Properties

Compound Name4-amino-2,5-dihydropyrimidine-2-thiol
PubChem CID123848643
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name4-amino-2,5-dihydropyrimidine-2-thiol
SMILESNC1=NC(S)N=CC1
InChIInChI=1S/C4H7N3S/c5-3-1-2-6-4(8)7-3/h2,4,8H,1H2,(H2,5,7)
InChIKeyKYNCATNOEYBTSX-UHFFFAOYSA-N
XLogP0.03
TPSA50.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dihydropyrimidine-2-thiol?
The IUPAC name of 4-amino-2,5-dihydropyrimidine-2-thiol (CID 123848643) is 4-amino-2,5-dihydropyrimidine-2-thiol.
What is the SMILES notation for 4-amino-2,5-dihydropyrimidine-2-thiol?
The canonical SMILES for 4-amino-2,5-dihydropyrimidine-2-thiol is NC1=NC(S)N=CC1.
What is the InChIKey of 4-amino-2,5-dihydropyrimidine-2-thiol?
The InChIKey is KYNCATNOEYBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c5-3-1-2-6-4(8)7-3/h2,4,8H,1H2,(H2,5,7).
What are the key properties of 4-amino-2,5-dihydropyrimidine-2-thiol?
4-amino-2,5-dihydropyrimidine-2-thiol has a molecular weight of 129.19 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dihydropyrimidine-2-thiol is sourced from PubChem (CID 123848643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).