ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate

C11H12BrN3O3S — CID 156824318

IUPACethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N/c1ccnc(Br)c1)SCC=O
InChIInChI=1S/C11H12BrN3O3S/c1-2-18-11(17)15-10(19-6-5-16)14-8-3-4-13-9(12)7-8/h3-5,7H,2,6H2,1H3,(H,13,14,15,17)
InChIKeyGIVBJZMTZRRSAJ-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.51
Rot. Bonds4

About ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate

ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate (PubChem CID 156824318) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
PubChem CID156824318
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Nameethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N/c1ccnc(Br)c1)SCC=O
InChIInChI=1S/C11H12BrN3O3S/c1-2-18-11(17)15-10(19-6-5-16)14-8-3-4-13-9(12)7-8/h3-5,7H,2,6H2,1H3,(H,13,14,15,17)
InChIKeyGIVBJZMTZRRSAJ-UHFFFAOYSA-N
XLogP2.51
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824410
ethyl N-[N-(2-bromophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824409
ethyl N-[N-(2-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824446
ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824387
ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate
CID 156824244
ethyl N-(4-bromo-2-pyridinyl)carbamate
CID 102820649
2-(2-bromo-4-pyridinyl)acetaldehyde;hydrobromide
CID 87343440
ethyl N-[(4-chloro-2-pyridinyl)sulfanylcarbamoyl]carbamate
CID 141485768
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
ethyl N-[2-(ethoxycarbonylamino)pyrimidin-4-yl]carbamate
CID 157074454
[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium
CID 175797647

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate (CID 156824318) is ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N/c1ccnc(Br)c1)SCC=O.
What is the InChIKey of ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The InChIKey is GIVBJZMTZRRSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-2-18-11(17)15-10(19-6-5-16)14-8-3-4-13-9(12)7-8/h3-5,7H,2,6H2,1H3,(H,13,14,15,17).
What are the key properties of ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate has a molecular weight of 346.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate is sourced from PubChem (CID 156824318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).