6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine

C10H14ClN3S — CID 104924760

IUPAC6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine
SMILESNc1cc(Cl)nc(NCC2CCCS2)c1
InChIInChI=1S/C10H14ClN3S/c11-9-4-7(12)5-10(14-9)13-6-8-2-1-3-15-8/h4-5,8H,1-3,6H2,(H3,12,13,14)
InChIKeyRLPUTCDOVFFLTP-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.62
Rot. Bonds3

About 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine

6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine (PubChem CID 104924760) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine
PubChem CID104924760
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine
SMILESNc1cc(Cl)nc(NCC2CCCS2)c1
InChIInChI=1S/C10H14ClN3S/c11-9-4-7(12)5-10(14-9)13-6-8-2-1-3-15-8/h4-5,8H,1-3,6H2,(H3,12,13,14)
InChIKeyRLPUTCDOVFFLTP-UHFFFAOYSA-N
XLogP2.62
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine (CID 104924760) is 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine is Nc1cc(Cl)nc(NCC2CCCS2)c1.
What is the InChIKey of 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine?
The InChIKey is RLPUTCDOVFFLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c11-9-4-7(12)5-10(14-9)13-6-8-2-1-3-15-8/h4-5,8H,1-3,6H2,(H3,12,13,14).
What are the key properties of 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine?
6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine has a molecular weight of 243.76 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(thiolan-2-ylmethyl)pyridine-2,4-diamine is sourced from PubChem (CID 104924760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).