O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate

C8H9ClN2OS — CID 110182254

IUPACO-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
SMILESCCOC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C8H9ClN2OS/c1-2-12-8(13)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,13)
InChIKeyIHWANSCSFGFFSN-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.47
Rot. Bonds2

About O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate

O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate (PubChem CID 110182254) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
PubChem CID110182254
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC NameO-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
SMILESCCOC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C8H9ClN2OS/c1-2-12-8(13)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,13)
InChIKeyIHWANSCSFGFFSN-UHFFFAOYSA-N
XLogP2.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
CID 88772913
carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate
CID 88771809
N-(5-chloro-2-pyridinyl)-2-oxoacetamide;methoxyethane
CID 153335046
N-(5-chloro-2-pyridinyl)-2-(4-ethoxyphenoxy)acetamide
CID 34135089
1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
CID 19686299
N-(5-chloro-2-pyridinyl)-2-cyano-3-ethoxypent-2-enamide
CID 140862093
2-amino-N-(5-chloro-2-pyridinyl)butanamide
CID 60779855
ethyl 2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorocyclopentane-1-carboxylate
CID 68893767
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 24741035

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate?
The IUPAC name of O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate (CID 110182254) is O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate.
What is the SMILES notation for O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate?
The canonical SMILES for O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate is CCOC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate?
The InChIKey is IHWANSCSFGFFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-2-12-8(13)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,13).
What are the key properties of O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate?
O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate has a molecular weight of 216.69 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate is sourced from PubChem (CID 110182254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).