2-prop-2-ynylsulfanylpyrimidine-4,6-diamine

C7H8N4S — CID 3704317

IUPAC2-prop-2-ynylsulfanylpyrimidine-4,6-diamine
SMILESC#CCSc1nc(N)cc(N)n1
InChIInChI=1S/C7H8N4S/c1-2-3-12-7-10-5(8)4-6(9)11-7/h1,4H,3H2,(H4,8,9,10,11)
InChIKeyZVUGTZLXFHYDDT-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.37
Rot. Bonds2

About 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine

2-prop-2-ynylsulfanylpyrimidine-4,6-diamine (PubChem CID 3704317) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-prop-2-ynylsulfanylpyrimidine-4,6-diamine
PubChem CID3704317
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name2-prop-2-ynylsulfanylpyrimidine-4,6-diamine
SMILESC#CCSc1nc(N)cc(N)n1
InChIInChI=1S/C7H8N4S/c1-2-3-12-7-10-5(8)4-6(9)11-7/h1,4H,3H2,(H4,8,9,10,11)
InChIKeyZVUGTZLXFHYDDT-UHFFFAOYSA-N
XLogP0.37
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine (CID 3704317) is 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine is C#CCSc1nc(N)cc(N)n1.
What is the InChIKey of 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine?
The InChIKey is ZVUGTZLXFHYDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-2-3-12-7-10-5(8)4-6(9)11-7/h1,4H,3H2,(H4,8,9,10,11).
What are the key properties of 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine?
2-prop-2-ynylsulfanylpyrimidine-4,6-diamine has a molecular weight of 180.24 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 3704317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).