3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol

C7H6ClN3S — CID 169486320

IUPAC3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol
SMILESNc1nc(Cl)ncc1C#CCS
InChIInChI=1S/C7H6ClN3S/c8-7-10-4-5(2-1-3-12)6(9)11-7/h4,12H,3H2,(H2,9,10,11)
InChIKeyIZFLKKXXUIXBGV-UHFFFAOYSA-N
MW199.67 g/mol
LogP0.99
Rot. Bonds

About 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol

3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol (PubChem CID 169486320) has the molecular formula C7H6ClN3S and a molecular weight of 199.67 g/mol. Its IUPAC name is 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol
PubChem CID169486320
Molecular FormulaC7H6ClN3S
Molecular Weight199.67 g/mol
Exact Mass199.00
IUPAC Name3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol
SMILESNc1nc(Cl)ncc1C#CCS
InChIInChI=1S/C7H6ClN3S/c8-7-10-4-5(2-1-3-12)6(9)11-7/h4,12H,3H2,(H2,9,10,11)
InChIKeyIZFLKKXXUIXBGV-UHFFFAOYSA-N
XLogP0.99
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.67
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol (CID 169486320) is 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol is Nc1nc(Cl)ncc1C#CCS.
What is the InChIKey of 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol?
The InChIKey is IZFLKKXXUIXBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3S/c8-7-10-4-5(2-1-3-12)6(9)11-7/h4,12H,3H2,(H2,9,10,11).
What are the key properties of 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol?
3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol has a molecular weight of 199.67 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).