ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate

C9H10ClN3O3S — CID 141485768

IUPACethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)NSc1cc(Cl)ccn1
InChIInChI=1S/C9H10ClN3O3S/c1-2-16-9(15)12-8(14)13-17-7-5-6(10)3-4-11-7/h3-5H,2H2,1H3,(H2,12,13,14,15)
InChIKeyRZFPKHBCMIUSAE-UHFFFAOYSA-N
MW275.72 g/mol
LogP2.20
Rot. Bonds3

About ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate

ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate (PubChem CID 141485768) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate
PubChem CID141485768
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Nameethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)NSc1cc(Cl)ccn1
InChIInChI=1S/C9H10ClN3O3S/c1-2-16-9(15)12-8(14)13-17-7-5-6(10)3-4-11-7/h3-5H,2H2,1H3,(H2,12,13,14,15)
InChIKeyRZFPKHBCMIUSAE-UHFFFAOYSA-N
XLogP2.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chloro-2-pyridinyl)sulfanyl]acetate
CID 71304250
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
4-chloropyridine-2-carboxylic acid;ethanol;ethyl N-(4-chloro-2-pyridinyl)carbamate
CID 157211318
ethyl N-[[4-bromo-6-(1-fluoropropan-2-ylcarbamoyl)-2-pyridinyl]sulfanylcarbamoyl]carbamate
CID 170558351
ethyl N-[[3-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]carbamate
CID 139292576
ethyl N-[2-(2,4-dichlorophenoxy)acetyl]carbamate
CID 2628002
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl 4-(4-chloro-2-pyridinyl)-3-sulfanylidenebutanoate
CID 159536334
ethyl 2-(4-chloro-2-pyridinyl)-2,2-difluoroacetate
CID 71143679
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
CID 154638035
ethyl N-[2-[5-(3-chlorophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490658
ethyl N-(2-chloro-4-methyl-3-pyridinyl)carbamate
CID 65490501

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate?
The IUPAC name of ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate (CID 141485768) is ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate.
What is the SMILES notation for ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate?
The canonical SMILES for ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate is CCOC(=O)NC(=O)NSc1cc(Cl)ccn1.
What is the InChIKey of ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate?
The InChIKey is RZFPKHBCMIUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c1-2-16-9(15)12-8(14)13-17-7-5-6(10)3-4-11-7/h3-5H,2H2,1H3,(H2,12,13,14,15).
What are the key properties of ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate?
ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate has a molecular weight of 275.72 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate is sourced from PubChem (CID 141485768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).