2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C13H19N3S2 — CID 60701127

IUPAC2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCCCSCc1nc(N)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H19N3S2/c1-4-5-6-17-7-10-15-12(14)11-8(2)9(3)18-13(11)16-10/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyHCHSQDUDPJSVNN-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.92
Rot. Bonds5

About 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 60701127) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID60701127
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCCCSCc1nc(N)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H19N3S2/c1-4-5-6-17-7-10-15-12(14)11-8(2)9(3)18-13(11)16-10/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyHCHSQDUDPJSVNN-UHFFFAOYSA-N
XLogP3.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 60701127) is 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is CCCCSCc1nc(N)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HCHSQDUDPJSVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-4-5-6-17-7-10-15-12(14)11-8(2)9(3)18-13(11)16-10/h4-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 281.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 60701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).