4-aminopyrimidine-5-carbothioamide;hydrate

C5H8N4OS — CID 2740315

IUPAC4-aminopyrimidine-5-carbothioamide;hydrate
SMILESNC(=S)c1cncnc1N.O
InChIInChI=1S/C5H6N4S.H2O/c6-4-3(5(7)10)1-8-2-9-4;/h1-2H,(H2,7,10)(H2,6,8,9);1H2
InChIKeyLJHGPFBPSQRDBH-UHFFFAOYSA-N
MW172.21 g/mol
LogP-1.13
Rot. Bonds1

About 4-aminopyrimidine-5-carbothioamide;hydrate

4-aminopyrimidine-5-carbothioamide;hydrate (PubChem CID 2740315) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-aminopyrimidine-5-carbothioamide;hydrate.

Molecular Properties

Compound Name4-aminopyrimidine-5-carbothioamide;hydrate
PubChem CID2740315
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name4-aminopyrimidine-5-carbothioamide;hydrate
SMILESNC(=S)c1cncnc1N.O
InChIInChI=1S/C5H6N4S.H2O/c6-4-3(5(7)10)1-8-2-9-4;/h1-2H,(H2,7,10)(H2,6,8,9);1H2
InChIKeyLJHGPFBPSQRDBH-UHFFFAOYSA-N
XLogP-1.13
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-1.13
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;hydrate?
The IUPAC name of 4-aminopyrimidine-5-carbothioamide;hydrate (CID 2740315) is 4-aminopyrimidine-5-carbothioamide;hydrate.
What is the SMILES notation for 4-aminopyrimidine-5-carbothioamide;hydrate?
The canonical SMILES for 4-aminopyrimidine-5-carbothioamide;hydrate is NC(=S)c1cncnc1N.O.
What is the InChIKey of 4-aminopyrimidine-5-carbothioamide;hydrate?
The InChIKey is LJHGPFBPSQRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S.H2O/c6-4-3(5(7)10)1-8-2-9-4;/h1-2H,(H2,7,10)(H2,6,8,9);1H2.
What are the key properties of 4-aminopyrimidine-5-carbothioamide;hydrate?
4-aminopyrimidine-5-carbothioamide;hydrate has a molecular weight of 172.21 g/mol, XLogP of -1.13, 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;hydrate is sourced from PubChem (CID 2740315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).