2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol

C13H23N3S — CID 174287550

IUPAC2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol
SMILESCc1nc(NCCS)c(C(C)C)c(C(C)C)n1
InChIInChI=1S/C13H23N3S/c1-8(2)11-12(9(3)4)15-10(5)16-13(11)14-6-7-17/h8-9,17H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyRZVLCYUVWOHBGI-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.37
Rot. Bonds5

About 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol

2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol (PubChem CID 174287550) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol
PubChem CID174287550
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol
SMILESCc1nc(NCCS)c(C(C)C)c(C(C)C)n1
InChIInChI=1S/C13H23N3S/c1-8(2)11-12(9(3)4)15-10(5)16-13(11)14-6-7-17/h8-9,17H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyRZVLCYUVWOHBGI-UHFFFAOYSA-N
XLogP3.37
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol?
The IUPAC name of 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol (CID 174287550) is 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol?
The canonical SMILES for 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol is Cc1nc(NCCS)c(C(C)C)c(C(C)C)n1.
What is the InChIKey of 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol?
The InChIKey is RZVLCYUVWOHBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-8(2)11-12(9(3)4)15-10(5)16-13(11)14-6-7-17/h8-9,17H,6-7H2,1-5H3,(H,14,15,16).
What are the key properties of 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol?
2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol has a molecular weight of 253.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5,6-di(propan-2-yl)pyrimidin-4-yl]amino]ethanethiol is sourced from PubChem (CID 174287550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).