2-amino-1H-pyrimidine-2-thiol

C4H7N3S — CID 141070490

IUPAC2-amino-1H-pyrimidine-2-thiol
SMILESNC1(S)N=CC=CN1
InChIInChI=1S/C4H7N3S/c5-4(8)6-2-1-3-7-4/h1-3,6,8H,5H2
InChIKeyLGRXXFQCQVRDEA-UHFFFAOYSA-N
MW129.19 g/mol
LogP-0.33
Rot. Bonds

About 2-amino-1H-pyrimidine-2-thiol

2-amino-1H-pyrimidine-2-thiol (PubChem CID 141070490) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 2-amino-1H-pyrimidine-2-thiol.

Molecular Properties

Compound Name2-amino-1H-pyrimidine-2-thiol
PubChem CID141070490
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name2-amino-1H-pyrimidine-2-thiol
SMILESNC1(S)N=CC=CN1
InChIInChI=1S/C4H7N3S/c5-4(8)6-2-1-3-7-4/h1-3,6,8H,5H2
InChIKeyLGRXXFQCQVRDEA-UHFFFAOYSA-N
XLogP-0.33
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1H-pyrimidine-2-thiol?
The IUPAC name of 2-amino-1H-pyrimidine-2-thiol (CID 141070490) is 2-amino-1H-pyrimidine-2-thiol.
What is the SMILES notation for 2-amino-1H-pyrimidine-2-thiol?
The canonical SMILES for 2-amino-1H-pyrimidine-2-thiol is NC1(S)N=CC=CN1.
What is the InChIKey of 2-amino-1H-pyrimidine-2-thiol?
The InChIKey is LGRXXFQCQVRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c5-4(8)6-2-1-3-7-4/h1-3,6,8H,5H2.
What are the key properties of 2-amino-1H-pyrimidine-2-thiol?
2-amino-1H-pyrimidine-2-thiol has a molecular weight of 129.19 g/mol, XLogP of -0.33, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1H-pyrimidine-2-thiol is sourced from PubChem (CID 141070490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).