2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine

C11H15N3S2 — CID 62187720

IUPAC2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCSCc1nc(N)c2ccsc2n1
InChIInChI=1S/C11H15N3S2/c1-2-3-5-15-7-9-13-10(12)8-4-6-16-11(8)14-9/h4,6H,2-3,5,7H2,1H3,(H2,12,13,14)
InChIKeyYDPWXKZSEFTFRN-UHFFFAOYSA-N
MW253.40 g/mol
LogP3.31
Rot. Bonds5

About 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine

2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 62187720) has the molecular formula C11H15N3S2 and a molecular weight of 253.40 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID62187720
Molecular FormulaC11H15N3S2
Molecular Weight253.40 g/mol
Exact Mass253.07
IUPAC Name2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCSCc1nc(N)c2ccsc2n1
InChIInChI=1S/C11H15N3S2/c1-2-3-5-15-7-9-13-10(12)8-4-6-16-11(8)14-9/h4,6H,2-3,5,7H2,1H3,(H2,12,13,14)
InChIKeyYDPWXKZSEFTFRN-UHFFFAOYSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 53.31
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)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 62187720) is 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine is CCCCSCc1nc(N)c2ccsc2n1.
What is the InChIKey of 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YDPWXKZSEFTFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S2/c1-2-3-5-15-7-9-13-10(12)8-4-6-16-11(8)14-9/h4,6H,2-3,5,7H2,1H3,(H2,12,13,14).
What are the key properties of 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 253.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 62187720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).