O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate

C10H13ClN2O2S — CID 88772913

IUPACO-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
SMILESCC(C)(CO)OC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C10H13ClN2O2S/c1-10(2,6-14)15-9(16)13-8-4-3-7(11)5-12-8/h3-5,14H,6H2,1-2H3,(H,12,13,16)
InChIKeyNWZOJTDAGCDOKU-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.22
Rot. Bonds3

About O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate

O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate (PubChem CID 88772913) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate.

Molecular Properties

Compound NameO-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
PubChem CID88772913
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC NameO-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
SMILESCC(C)(CO)OC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C10H13ClN2O2S/c1-10(2,6-14)15-9(16)13-8-4-3-7(11)5-12-8/h3-5,14H,6H2,1-2H3,(H,12,13,16)
InChIKeyNWZOJTDAGCDOKU-UHFFFAOYSA-N
XLogP2.22
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate?
The IUPAC name of O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate (CID 88772913) is O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate.
What is the SMILES notation for O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate?
The canonical SMILES for O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate is CC(C)(CO)OC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate?
The InChIKey is NWZOJTDAGCDOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-10(2,6-14)15-9(16)13-8-4-3-7(11)5-12-8/h3-5,14H,6H2,1-2H3,(H,12,13,16).
What are the key properties of O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate?
O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate has a molecular weight of 260.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate is sourced from PubChem (CID 88772913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).