2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C14H21N3S2 — CID 4255605

IUPAC2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCSc1nc(N)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H21N3S2/c1-4-5-6-7-8-18-14-16-12(15)11-9(2)10(3)19-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17)
InChIKeyOBWHQAFOUMNRPO-UHFFFAOYSA-N
MW295.48 g/mol
LogP4.56
Rot. Bonds6

About 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4255605) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4255605
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC Name2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCSc1nc(N)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H21N3S2/c1-4-5-6-7-8-18-14-16-12(15)11-9(2)10(3)19-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17)
InChIKeyOBWHQAFOUMNRPO-UHFFFAOYSA-N
XLogP4.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 54.56
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-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 4255605) is 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is CCCCCCSc1nc(N)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OBWHQAFOUMNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c1-4-5-6-7-8-18-14-16-12(15)11-9(2)10(3)19-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 295.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4255605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).