ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate

C9H9Cl2N3O3S — CID 141236284

IUPACethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate
SMILESCCOC(=O)NSC(=O)Nc1cc(Cl)cc(Cl)n1
InChIInChI=1S/C9H9Cl2N3O3S/c1-2-17-8(15)14-18-9(16)13-7-4-5(10)3-6(11)12-7/h3-4H,2H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyRRUZLAYCDYVSDJ-UHFFFAOYSA-N
MW310.16 g/mol
LogP3.31
Rot. Bonds2

About ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate

ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate (PubChem CID 141236284) has the molecular formula C9H9Cl2N3O3S and a molecular weight of 310.16 g/mol. Its IUPAC name is ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate
PubChem CID141236284
Molecular FormulaC9H9Cl2N3O3S
Molecular Weight310.16 g/mol
Exact Mass308.97
IUPAC Nameethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate
SMILESCCOC(=O)NSC(=O)Nc1cc(Cl)cc(Cl)n1
InChIInChI=1S/C9H9Cl2N3O3S/c1-2-17-8(15)14-18-9(16)13-7-4-5(10)3-6(11)12-7/h3-4H,2H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyRRUZLAYCDYVSDJ-UHFFFAOYSA-N
XLogP3.31
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-hydroxysulfanylcarbamate
CID 175112420
ethyl N-(2,4-dichloro-6-hydroxyphenyl)carbamate
CID 54000840
methyl 2-[[4-chloro-6-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]amino]-2-oxoacetate
CID 21422144
N-(4,6-dichloro-2-pyridinyl)-2,2,3,3,4,4-hexafluoropentanamide
CID 170315457
ethyl 2-[2-(2-amino-6-chloropyrimidin-4-yl)hydrazinyl]-2-oxoacetate
CID 146387327
ethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
CID 51056605
ethyl N-[5-(3,5-dichloroanilino)-2-pyridinyl]carbamate
CID 113036803
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078
2-chloro-N-(2-ethoxypropyl)-6-(methylamino)pyridine-4-carboxamide
CID 115649303
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate
CID 133363360

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate?
The IUPAC name of ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate (CID 141236284) is ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate.
What is the SMILES notation for ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate?
The canonical SMILES for ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate is CCOC(=O)NSC(=O)Nc1cc(Cl)cc(Cl)n1.
What is the InChIKey of ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate?
The InChIKey is RRUZLAYCDYVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O3S/c1-2-17-8(15)14-18-9(16)13-7-4-5(10)3-6(11)12-7/h3-4H,2H2,1H3,(H,14,15)(H,12,13,16).
What are the key properties of ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate?
ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate has a molecular weight of 310.16 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4,6-dichloro-2-pyridinyl)carbamoylsulfanyl]carbamate is sourced from PubChem (CID 141236284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).