1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol

C11H14N4OS — CID 57142520

IUPAC1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol
SMILESCC(S)c1nc(N)c(Cc2ccco2)c(N)n1
InChIInChI=1S/C11H14N4OS/c1-6(17)11-14-9(12)8(10(13)15-11)5-7-3-2-4-16-7/h2-4,6,17H,5H2,1H3,(H4,12,13,14,15)
InChIKeyFDGXQSRKDDPBFZ-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.82
Rot. Bonds3

About 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol

1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol (PubChem CID 57142520) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol.

Molecular Properties

Compound Name1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol
PubChem CID57142520
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol
SMILESCC(S)c1nc(N)c(Cc2ccco2)c(N)n1
InChIInChI=1S/C11H14N4OS/c1-6(17)11-14-9(12)8(10(13)15-11)5-7-3-2-4-16-7/h2-4,6,17H,5H2,1H3,(H4,12,13,14,15)
InChIKeyFDGXQSRKDDPBFZ-UHFFFAOYSA-N
XLogP1.82
TPSA90.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol?
The IUPAC name of 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol (CID 57142520) is 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol.
What is the SMILES notation for 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol?
The canonical SMILES for 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol is CC(S)c1nc(N)c(Cc2ccco2)c(N)n1.
What is the InChIKey of 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol?
The InChIKey is FDGXQSRKDDPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-6(17)11-14-9(12)8(10(13)15-11)5-7-3-2-4-16-7/h2-4,6,17H,5H2,1H3,(H4,12,13,14,15).
What are the key properties of 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol?
1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol has a molecular weight of 250.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-diamino-5-(furan-2-ylmethyl)pyrimidin-2-yl]ethanethiol is sourced from PubChem (CID 57142520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).