2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol

C12H12ClN3S — CID 116975365

IUPAC2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol
SMILESSCCNc1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H12ClN3S/c13-11-3-1-9(2-4-11)10-7-15-12(16-8-10)14-5-6-17/h1-4,7-8,17H,5-6H2,(H,14,15,16)
InChIKeyDXPPXXVREMWAQX-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.14
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol

2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol (PubChem CID 116975365) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol
PubChem CID116975365
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol
SMILESSCCNc1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H12ClN3S/c13-11-3-1-9(2-4-11)10-7-15-12(16-8-10)14-5-6-17/h1-4,7-8,17H,5-6H2,(H,14,15,16)
InChIKeyDXPPXXVREMWAQX-UHFFFAOYSA-N
XLogP3.14
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.14
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-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol?
The IUPAC name of 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol (CID 116975365) is 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol?
The canonical SMILES for 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol is SCCNc1ncc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol?
The InChIKey is DXPPXXVREMWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-11-3-1-9(2-4-11)10-7-15-12(16-8-10)14-5-6-17/h1-4,7-8,17H,5-6H2,(H,14,15,16).
What are the key properties of 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol?
2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol has a molecular weight of 265.77 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)pyrimidin-2-yl]amino]ethanethiol is sourced from PubChem (CID 116975365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).