4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol

C17H16N6S — CID 142963003

IUPAC4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol
SMILESC#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(S)cc1
InChIInChI=1S/C17H16N6S/c1-2-3-11(10-4-6-13(24)7-5-10)8-12-9-20-16-14(21-12)15(18)22-17(19)23-16/h1,4-7,9,11,24H,3,8H2,(H4,18,19,20,22,23)
InChIKeyASUUKRDUTIWZQK-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.22
Rot. Bonds4

About 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol

4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol (PubChem CID 142963003) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol.

Molecular Properties

Compound Name4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol
PubChem CID142963003
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol
SMILESC#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(S)cc1
InChIInChI=1S/C17H16N6S/c1-2-3-11(10-4-6-13(24)7-5-10)8-12-9-20-16-14(21-12)15(18)22-17(19)23-16/h1,4-7,9,11,24H,3,8H2,(H4,18,19,20,22,23)
InChIKeyASUUKRDUTIWZQK-UHFFFAOYSA-N
XLogP2.22
TPSA103.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol?
The IUPAC name of 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol (CID 142963003) is 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol.
What is the SMILES notation for 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol?
The canonical SMILES for 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol is C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(S)cc1.
What is the InChIKey of 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol?
The InChIKey is ASUUKRDUTIWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-2-3-11(10-4-6-13(24)7-5-10)8-12-9-20-16-14(21-12)15(18)22-17(19)23-16/h1,4-7,9,11,24H,3,8H2,(H4,18,19,20,22,23).
What are the key properties of 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol?
4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol has a molecular weight of 336.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol is sourced from PubChem (CID 142963003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).