6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine

C10H13N3S2 — CID 106430433

IUPAC6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
SMILESC#CCSCCNc1cc(SC)ncn1
InChIInChI=1S/C10H13N3S2/c1-3-5-15-6-4-11-9-7-10(14-2)13-8-12-9/h1,7-8H,4-6H2,2H3,(H,11,12,13)
InChIKeyUTFUWTHMVMSNGZ-UHFFFAOYSA-N
MW239.37 g/mol
LogP1.98
Rot. Bonds6

About 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine

6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106430433) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
PubChem CID106430433
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
SMILESC#CCSCCNc1cc(SC)ncn1
InChIInChI=1S/C10H13N3S2/c1-3-5-15-6-4-11-9-7-10(14-2)13-8-12-9/h1,7-8H,4-6H2,2H3,(H,11,12,13)
InChIKeyUTFUWTHMVMSNGZ-UHFFFAOYSA-N
XLogP1.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine (CID 106430433) is 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine is C#CCSCCNc1cc(SC)ncn1.
What is the InChIKey of 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is UTFUWTHMVMSNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-3-5-15-6-4-11-9-7-10(14-2)13-8-12-9/h1,7-8H,4-6H2,2H3,(H,11,12,13).
What are the key properties of 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 239.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).